CID 468983

Chembl3349662

Structural Information

Molecular Formula
C32H44N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C32H44N4O6/c1-21(2)26(34-31(41)42-20-23-15-10-7-11-16-23)29(39)33-24(19-22-13-8-6-9-14-22)27(37)30(40)36-18-12-17-25(36)28(38)35-32(3,4)5/h6-11,13-16,21,24-27,37H,12,17-20H2,1-5H3,(H,33,39)(H,34,41)(H,35,38)/t24-,25-,26-,27-/m0/s1
InChIKey
VKJFDINBGLGOFB-FWEHEUNISA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

580.3261 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.33338 238.1
[M+Na]+ 603.31532 231.8
[M-H]- 579.31882 242.8
[M+NH4]+ 598.35992 238.5
[M+K]+ 619.28926 232.2
[M+H-H2O]+ 563.32336 228.4
[M+HCOO]- 625.32430 248.5
[M+CH3COO]- 639.33995 261.5
[M+Na-2H]- 601.30077 230.3
[M]+ 580.32555 235.8
[M]- 580.32665 235.8
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.