CID 511124

Chembl139154

Structural Information

Molecular Formula
C30H35N5O4S
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=C(C=C6)OC
InChI
InChI=1S/C30H35N5O4S/c1-17(2)19-7-9-20(10-8-19)31-29(38)33-14-5-6-24(33)28(37)34-15-13-23-26(34)18(3)27(36)35(23)30-32-22-12-11-21(39-4)16-25(22)40-30/h7-12,16-18,23-24,26H,5-6,13-15H2,1-4H3,(H,31,38)/t18-,23-,24-,26+/m0/s1
InChIKey
JOSHOVATLVOGOZ-ZMSGJQCASA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-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

561.24097 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24825 233.9
[M+Na]+ 584.23019 239.1
[M-H]- 560.23369 246.0
[M+NH4]+ 579.27479 242.7
[M+K]+ 600.20413 235.8
[M+H-H2O]+ 544.23823 228.4
[M+HCOO]- 606.23917 242.6
[M+CH3COO]- 620.25482 240.3
[M+Na-2H]- 582.21564 220.5
[M]+ 561.24042 238.7
[M]- 561.24152 238.7
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.