CID 511109

Chembl138431

Structural Information

Molecular Formula
C28H33N5O5
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)C(C)C)N(C1=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C28H33N5O5/c1-17(2)19-6-8-20(9-7-19)29-28(36)30-15-4-5-24(30)27(35)31-16-14-23-25(31)18(3)26(34)32(23)21-10-12-22(13-11-21)33(37)38/h6-13,17-18,23-25H,4-5,14-16H2,1-3H3,(H,29,36)/t18-,23-,24-,25+/m0/s1
InChIKey
AUSJXMRLUSRLRP-PAWHMVCQSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(4-nitrophenyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.24817 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.25545 224.1
[M+Na]+ 542.23739 223.8
[M-H]- 518.24089 234.4
[M+NH4]+ 537.28199 230.1
[M+K]+ 558.21133 216.2
[M+H-H2O]+ 502.24543 219.2
[M+HCOO]- 564.24637 237.0
[M+CH3COO]- 578.26202 241.6
[M+Na-2H]- 540.22284 216.4
[M]+ 519.24762 218.9
[M]- 519.24872 218.9
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.