CID 511113

Chembl343154

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)CO
InChI
InChI=1S/C30H35N5O4S/c1-17(2)20-7-9-21(10-8-20)31-29(39)33-13-4-5-24(33)28(38)34-14-12-23-26(34)18(3)27(37)35(23)30-32-22-11-6-19(16-36)15-25(22)40-30/h6-11,15,17-18,23-24,26,36H,4-5,12-14,16H2,1-3H3,(H,31,39)/t18-,23-,24-,26+/m0/s1
InChIKey
GNRQHNOSFCMCFD-ZMSGJQCASA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-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

561.24097 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.24825 232.9
[M+Na]+ 584.23019 237.6
[M-H]- 560.23369 243.8
[M+NH4]+ 579.27479 241.1
[M+K]+ 600.20413 233.8
[M+H-H2O]+ 544.23823 227.8
[M+HCOO]- 606.23917 240.2
[M+CH3COO]- 620.25482 238.8
[M+Na-2H]- 582.21564 219.5
[M]+ 561.24042 236.2
[M]- 561.24152 236.2
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