CID 511086

Chembl341768

Structural Information

Molecular Formula
C29H31N3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C29H31N3O4/c1-18-25-23(32(26(18)33)28(35)22-13-14-22)15-17-31(25)29(36)24-8-5-16-30(24)27(34)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22-25H,5,8,13-17H2,1H3/t18-,23-,24-,25+/m0/s1
InChIKey
BLMRFTBYNMKUCA-PAWHMVCQSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-phenylbenzoyl)pyrrolidine-2-carbonyl]-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

485.23145 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.23873 215.6
[M+Na]+ 508.22067 220.3
[M-H]- 484.22417 228.1
[M+NH4]+ 503.26527 219.8
[M+K]+ 524.19461 213.7
[M+H-H2O]+ 468.22871 208.0
[M+HCOO]- 530.22965 227.2
[M+CH3COO]- 544.24530 221.9
[M+Na-2H]- 506.20612 203.2
[M]+ 485.23090 214.7
[M]- 485.23200 214.7
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.