CID 5481811

Indinavir-[peg350]2

Structural Information

Molecular Formula
C74H115N5O24
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)OC(=O)CCC(=O)OCCOCCOCCOCCOCCOCCOCCOC)CC5=CN=CC=C5
InChI
InChI=1S/C74H115N5O24/c1-74(2,3)77-73(85)65-58-78(56-60-14-11-21-75-55-60)22-23-79(65)57-63(102-69(82)19-17-67(80)100-50-48-98-46-44-96-42-40-94-38-36-92-34-32-90-30-28-88-26-24-86-4)53-62(52-59-12-7-6-8-13-59)72(84)76-71-64-16-10-9-15-61(64)54-66(71)103-70(83)20-18-68(81)101-51-49-99-47-45-97-43-41-95-39-37-93-35-33-91-31-29-89-27-25-87-5/h6-16,21,55,62-63,65-66,71H,17-20,22-54,56-58H2,1-5H3,(H,76,84)(H,77,85)/t62-,63+,65+,66-,71+/m1/s1
InChIKey
FFJFRJZOGKXYGB-KGIBROFPSA-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-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoyl]oxypentanoyl]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

1457.7932 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1458.8005 367.0
[M+Na]+ 1480.7824 365.8
[M-H]- 1456.7859 366.5
[M+NH4]+ 1475.8270 365.6
[M+K]+ 1496.7564 351.3
[M+H-H2O]+ 1440.7905 343.1
[M+HCOO]- 1502.7914 364.4
[M+CH3COO]- 1516.8071 365.1
[M+Na-2H]- 1478.7679 382.3
[M]+ 1457.7927 377.9
[M]- 1457.7937 377.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.