CID 511090

Chembl138876

Structural Information

Molecular Formula
C23H26ClN3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)C4=CC=C(C=C4)Cl)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C23H26ClN3O4/c1-13-19-17(27(20(13)28)22(30)15-4-5-15)10-12-26(19)23(31)18-3-2-11-25(18)21(29)14-6-8-16(24)9-7-14/h6-9,13,15,17-19H,2-5,10-12H2,1H3/t13-,17-,18-,19+/m0/s1
InChIKey
QEQKMVGFWFXPJN-ZQEOTTOMSA-N
Compound name
(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)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

3
References

0
Patents

443.1612 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.16848 207.4
[M+Na]+ 466.15042 214.2
[M-H]- 442.15392 217.1
[M+NH4]+ 461.19502 214.6
[M+K]+ 482.12436 207.1
[M+H-H2O]+ 426.15846 200.7
[M+HCOO]- 488.15940 215.0
[M+CH3COO]- 502.17505 214.6
[M+Na-2H]- 464.13587 195.5
[M]+ 443.16065 209.0
[M]- 443.16175 209.0
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.