CID 511111

Chembl344656

Structural Information

Molecular Formula
C29H33N5O3S
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=CC=CC=C6S5
InChI
InChI=1S/C29H33N5O3S/c1-17(2)19-10-12-20(13-11-19)30-28(37)32-15-6-8-23(32)27(36)33-16-14-22-25(33)18(3)26(35)34(22)29-31-21-7-4-5-9-24(21)38-29/h4-5,7,9-13,17-18,22-23,25H,6,8,14-16H2,1-3H3,(H,30,37)/t18-,22-,23-,25+/m0/s1
InChIKey
WTZRHKMMAVQPDV-ZDKQOFBKSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(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

531.2304 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.23768 227.4
[M+Na]+ 554.21962 232.9
[M-H]- 530.22312 239.4
[M+NH4]+ 549.26422 237.4
[M+K]+ 570.19356 228.9
[M+H-H2O]+ 514.22766 221.6
[M+HCOO]- 576.22860 236.5
[M+CH3COO]- 590.24425 234.2
[M+Na-2H]- 552.20507 214.5
[M]+ 531.22985 230.3
[M]- 531.23095 230.3
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.