CID 511117

Chembl336230

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(=C6)Cl
InChI
InChI=1S/C29H32ClN5O3S/c1-16(2)18-6-9-20(10-7-18)31-28(38)33-13-4-5-23(33)27(37)34-14-12-22-25(34)17(3)26(36)35(22)29-32-21-15-19(30)8-11-24(21)39-29/h6-11,15-17,22-23,25H,4-5,12-14H2,1-3H3,(H,31,38)/t17-,22-,23-,25+/m0/s1
InChIKey
FNRTWOVXCJMCTM-XVYJZYCRSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(5-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

0
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

literature stripe

Patent stripe

No patent data available for this compound.