CID 6481318

(2s)-2-[(3as,6s,6ar)-4-(1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide

Structural Information

Molecular Formula
C30H33N5O4S
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)C(=O)C5=NC6=CC=CC=C6S5
InChI
InChI=1S/C30H33N5O4S/c1-17(2)19-10-12-20(13-11-19)31-30(39)33-15-6-8-23(33)28(37)34-16-14-22-25(34)18(3)27(36)35(22)29(38)26-32-21-7-4-5-9-24(21)40-26/h4-5,7,9-13,17-18,22-23,25H,6,8,14-16H2,1-3H3,(H,31,39)/t18-,22-,23-,25+/m0/s1
InChIKey
XIBRVZVMMNLYFJ-ZDKQOFBKSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(1,3-benzothiazole-2-carbonyl)-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

559.22534 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.23262 232.9
[M+Na]+ 582.21456 237.3
[M-H]- 558.21806 244.9
[M+NH4]+ 577.25916 241.4
[M+K]+ 598.18850 234.1
[M+H-H2O]+ 542.22260 227.5
[M+HCOO]- 604.22354 240.9
[M+CH3COO]- 618.23919 239.0
[M+Na-2H]- 580.20001 219.4
[M]+ 559.22479 236.1
[M]- 559.22589 236.1
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.