CID 493459

Chembl46944

Structural Information

Molecular Formula
C23H25N3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C23H25N3O4/c1-16-20-19(12-13-25(20)23(29)30-15-18-10-6-3-7-11-18)26(21(16)27)22(28)24-14-17-8-4-2-5-9-17/h2-11,16,19-20H,12-15H2,1H3,(H,24,28)/t16-,19-,20+/m0/s1
InChIKey
JZZWFYWDMOGVBG-FFZOFVMBSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(benzylcarbamoyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.1845 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19178 198.0
[M+Na]+ 430.17372 202.3
[M-H]- 406.17722 205.9
[M+NH4]+ 425.21832 209.6
[M+K]+ 446.14766 198.0
[M+H-H2O]+ 390.18176 188.5
[M+HCOO]- 452.18270 215.4
[M+CH3COO]- 466.19835 223.6
[M+Na-2H]- 428.15917 194.1
[M]+ 407.18395 197.6
[M]- 407.18505 197.6
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.