CID 49771527

Tg-0205221

Structural Information

Molecular Formula
C32H48N4O7
SMILES
CC([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2CCNC2=O)C=O)NC(=O)OCC3=CC=CC=C3)OC(C)(C)C
InChI
InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24?,25-,26-,27-/m0/s1
InChIKey
YFUZVOLEKQFVCQ-IIACSLLASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

600.3523 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.35958 239.4
[M+Na]+ 623.34152 230.4
[M-H]- 599.34502 242.4
[M+NH4]+ 618.38612 238.5
[M+K]+ 639.31546 230.9
[M+H-H2O]+ 583.34956 229.7
[M+HCOO]- 645.35050 246.8
[M+CH3COO]- 659.36615 264.2
[M+Na-2H]- 621.32697 230.6
[M]+ 600.35175 234.3
[M]- 600.35285 234.3
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.