CID 511099

Chembl138413

Structural Information

Molecular Formula
C23H27ClN4O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC(=CC=C4)Cl)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C23H27ClN4O4/c1-13-19-17(28(20(13)29)21(30)14-7-8-14)9-11-27(19)22(31)18-6-3-10-26(18)23(32)25-16-5-2-4-15(24)12-16/h2,4-5,12-14,17-19H,3,6-11H2,1H3,(H,25,32)/t13-,17-,18-,19+/m0/s1
InChIKey
SVDUIWWJRSCMFG-ZQEOTTOMSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(3-chlorophenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

458.1721 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17938 209.1
[M+Na]+ 481.16132 215.0
[M-H]- 457.16482 218.9
[M+NH4]+ 476.20592 215.5
[M+K]+ 497.13526 208.0
[M+H-H2O]+ 441.16936 202.5
[M+HCOO]- 503.17030 217.8
[M+CH3COO]- 517.18595 215.9
[M+Na-2H]- 479.14677 198.4
[M]+ 458.17155 210.3
[M]- 458.17265 210.3
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.