CID 511115

Chembl140884

Structural Information

Molecular Formula
C29H32ClN5O3S
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=NC6=C(S5)C=CC=C6Cl
InChI
InChI=1S/C29H32ClN5O3S/c1-16(2)18-9-11-19(12-10-18)31-28(38)33-14-5-7-22(33)27(37)34-15-13-21-25(34)17(3)26(36)35(21)29-32-24-20(30)6-4-8-23(24)39-29/h4,6,8-12,16-17,21-22,25H,5,7,13-15H2,1-3H3,(H,31,38)/t17-,21-,22-,25+/m0/s1
InChIKey
QAQOSMZZXKZETO-AOOPRCNYSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(4-chloro-1,3-benzothiazol-2-yl)-6-methyl-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

2
Patents

565.19147 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.19875 237.3
[M+Na]+ 588.18069 244.0
[M-H]- 564.18419 249.4
[M+NH4]+ 583.22529 247.0
[M+K]+ 604.15463 239.1
[M+H-H2O]+ 548.18873 231.5
[M+HCOO]- 610.18967 241.6
[M+CH3COO]- 624.20532 243.7
[M+Na-2H]- 586.16614 223.1
[M]+ 565.19092 242.6
[M]- 565.19202 242.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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