CID 5481810

O4-[(1s,2r)-1-[[(2r,4s)-2-benzyl-5-[(2s)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]-4-hydroxy-pentanoyl]amino]indan-2-yl] o1-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] butanedioate

Structural Information

Molecular Formula
C55H81N5O14
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)OCCOCCOCCOCCOCCOCCOCCOC)O)CC5=CN=CC=C5
InChI
InChI=1S/C55H81N5O14/c1-55(2,3)58-54(65)48-41-59(39-43-13-10-18-56-38-43)19-20-60(48)40-46(61)36-45(35-42-11-6-5-7-12-42)53(64)57-52-47-15-9-8-14-44(47)37-49(52)74-51(63)17-16-50(62)73-34-33-72-32-31-71-30-29-70-28-27-69-26-25-68-24-23-67-22-21-66-4/h5-15,18,38,45-46,48-49,52,61H,16-17,19-37,39-41H2,1-4H3,(H,57,64)(H,58,65)/t45-,46+,48+,49-,52+/m1/s1
InChIKey
WFUGMCIRRGLGOO-SKEUYGLYSA-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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1035.578 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.5853 308.1
[M+Na]+ 1058.5672 311.1
[M-H]- 1034.5707 305.7
[M+NH4]+ 1053.6118 308.5
[M+K]+ 1074.5412 298.6
[M+H-H2O]+ 1018.5753 284.6
[M+HCOO]- 1080.5762 308.6
[M+CH3COO]- 1094.5919 332.6
[M+Na-2H]- 1056.5527 322.2
[M]+ 1035.5775 327.9
[M]- 1035.5785 327.9
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.