CID 511101

Chembl423909

Structural Information

Molecular Formula
C29H31ClN4O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C5=CC=C(C=C5)Cl)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C29H31ClN4O4/c1-17-25-23(34(26(17)35)27(36)20-4-5-20)14-16-33(25)28(37)24-3-2-15-32(24)29(38)31-22-12-8-19(9-13-22)18-6-10-21(30)11-7-18/h6-13,17,20,23-25H,2-5,14-16H2,1H3,(H,31,38)/t17-,23-,24-,25+/m0/s1
InChIKey
FDZJCEDCYMJMPU-YZEFDVQJSA-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-[4-(4-chlorophenyl)phenyl]pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.20337 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21065 224.1
[M+Na]+ 557.19259 229.0
[M-H]- 533.19609 236.5
[M+NH4]+ 552.23719 227.2
[M+K]+ 573.16653 221.4
[M+H-H2O]+ 517.20063 216.7
[M+HCOO]- 579.20157 232.2
[M+CH3COO]- 593.21722 229.7
[M+Na-2H]- 555.17804 211.9
[M]+ 534.20282 225.3
[M]- 534.20392 225.3
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.