CID 511126

Chembl344424

Structural Information

Molecular Formula
C29H34N6O4S
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)N=C(C=C6)OC
InChI
InChI=1S/C29H34N6O4S/c1-16(2)18-7-9-19(10-8-18)30-28(38)33-14-5-6-22(33)27(37)34-15-13-21-24(34)17(3)26(36)35(21)29-31-20-11-12-23(39-4)32-25(20)40-29/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,30,38)/t17-,21-,22-,24+/m0/s1
InChIKey
CHMFMINHSDVAEL-WLZNGNGHSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-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

562.2362 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24348 232.3
[M+Na]+ 585.22542 237.9
[M-H]- 561.22892 243.5
[M+NH4]+ 580.27002 239.8
[M+K]+ 601.19936 234.7
[M+H-H2O]+ 545.23346 226.4
[M+HCOO]- 607.23440 240.2
[M+CH3COO]- 621.25005 238.5
[M+Na-2H]- 583.21087 219.2
[M]+ 562.23565 237.3
[M]- 562.23675 237.3
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.