CID 511103

Chembl138087

Structural Information

Molecular Formula
C29H30ClN3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)Cl)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C29H30ClN3O4/c1-17-25-23(33(26(17)34)28(36)21-8-9-21)14-16-32(25)29(37)24-3-2-15-31(24)27(35)20-6-4-18(5-7-20)19-10-12-22(30)13-11-19/h4-7,10-13,17,21,23-25H,2-3,8-9,14-16H2,1H3/t17-,23-,24-,25+/m0/s1
InChIKey
NDXXZYRRPKDQCK-YZEFDVQJSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-[4-(4-chlorophenyl)benzoyl]pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.1925 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.19978 223.0
[M+Na]+ 542.18172 228.8
[M-H]- 518.18522 235.3
[M+NH4]+ 537.22632 226.8
[M+K]+ 558.15566 221.1
[M+H-H2O]+ 502.18976 215.4
[M+HCOO]- 564.19070 229.9
[M+CH3COO]- 578.20635 228.9
[M+Na-2H]- 540.16717 209.4
[M]+ 519.19195 224.5
[M]- 519.19305 224.5
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.