CID 511114

Chembl344166

Structural Information

Molecular Formula
C31H37N5O4S
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(C=CC(=C6S5)C)OC
InChI
InChI=1S/C31H37N5O4S/c1-17(2)20-9-11-21(12-10-20)32-30(39)34-15-6-7-23(34)29(38)35-16-14-22-26(35)19(4)28(37)36(22)31-33-25-24(40-5)13-8-18(3)27(25)41-31/h8-13,17,19,22-23,26H,6-7,14-16H2,1-5H3,(H,32,39)/t19-,22-,23-,26+/m0/s1
InChIKey
ZGROCADQAAMWOR-RZOLNQLPSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-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

575.25665 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.26393 238.7
[M+Na]+ 598.24587 244.1
[M-H]- 574.24937 250.9
[M+NH4]+ 593.29047 247.1
[M+K]+ 614.21981 240.6
[M+H-H2O]+ 558.25391 233.5
[M+HCOO]- 620.25485 246.9
[M+CH3COO]- 634.27050 244.9
[M+Na-2H]- 596.23132 224.3
[M]+ 575.25610 244.2
[M]- 575.25720 244.2
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

patents stripe