CID 461087

Chembl3085515

Structural Information

Molecular Formula
C31H39N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H39N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h4-9,11-14,22-24H,10,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-/m0/s1
InChIKey
WRUHWQXCPXORMB-HJOGWXRNSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

593.285 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.29228 236.6
[M+Na]+ 616.27422 230.3
[M-H]- 592.27772 242.3
[M+NH4]+ 611.31882 236.2
[M+K]+ 632.24816 231.6
[M+H-H2O]+ 576.28226 226.3
[M+HCOO]- 638.28320 249.7
[M+CH3COO]- 652.29885 266.8
[M+Na-2H]- 614.25967 230.0
[M]+ 593.28445 234.0
[M]- 593.28555 234.0
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.