CID 5481812

4-o-[(1s,2r)-1-[[(2r,4s)-2-benzyl-5-[(2s)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1h-inden-2-yl] 1-o-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] butanedioate

Structural Information

Molecular Formula
C129H229N5O51
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OC(=O)CCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)O)CC5=CN=CC=C5
InChI
InChI=1S/C129H229N5O51/c1-129(2,3)132-128(139)122-115-133(113-117-13-10-18-130-112-117)19-20-134(122)114-120(135)110-119(109-116-11-6-5-7-12-116)127(138)131-126-121-15-9-8-14-118(121)111-123(126)185-125(137)17-16-124(136)184-108-107-183-106-105-182-104-103-181-102-101-180-100-99-179-98-97-178-96-95-177-94-93-176-92-91-175-90-89-174-88-87-173-86-85-172-84-83-171-82-81-170-80-79-169-78-77-168-76-75-167-74-73-166-72-71-165-70-69-164-68-67-163-66-65-162-64-63-161-62-61-160-60-59-159-58-57-158-56-55-157-54-53-156-52-51-155-50-49-154-48-47-153-46-45-152-44-43-151-42-41-150-40-39-149-38-37-148-36-35-147-34-33-146-32-31-145-30-29-144-28-27-143-26-25-142-24-23-141-22-21-140-4/h5-15,18,112,119-120,122-123,126,135H,16-17,19-111,113-115H2,1-4H3,(H,131,138)(H,132,139)/t119-,120+,122+,123-,126+/m1/s1
InChIKey
XJIXFLJGGDFNJV-KJBXSEEOSA-N
Compound name
4-O-[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2664.5479 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2665.5552 449.1
[M+Na]+ 2687.5371 442.6
[M-H]- 2663.5406 449.9
[M+NH4]+ 2682.5817 444.2
[M+K]+ 2703.5111 430.7
[M+H-H2O]+ 2647.5452 431.1
[M+HCOO]- 2709.5461 441.1
[M+CH3COO]- 2723.5618 439.2
[M+Na-2H]- 2685.5226 463.2
[M]+ 2664.5474 426.4
[M]- 2664.5484 426.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.