CID 6481331

(2s)-2-[(3as,6s,6ar)-6-methyl-5-oxo-4-(thiazolo[5,4-b]pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carbonyl]-n-(4-isopropylphenyl)pyrrolidine-1-carboxamide

Structural Information

Molecular Formula
C29H32N6O4S
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)C(=O)C5=NC6=C(S5)N=CC=C6
InChI
InChI=1S/C29H32N6O4S/c1-16(2)18-8-10-19(11-9-18)31-29(39)33-14-5-7-22(33)27(37)34-15-12-21-23(34)17(3)26(36)35(21)28(38)25-32-20-6-4-13-30-24(20)40-25/h4,6,8-11,13,16-17,21-23H,5,7,12,14-15H2,1-3H3,(H,31,39)/t17-,21-,22-,23+/m0/s1
InChIKey
SUPXOFMRRQBRLI-KEIZBESESA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-([1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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

560.2206 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.22788 231.0
[M+Na]+ 583.20982 235.8
[M-H]- 559.21332 242.2
[M+NH4]+ 578.25442 238.3
[M+K]+ 599.18376 232.8
[M+H-H2O]+ 543.21786 225.2
[M+HCOO]- 605.21880 238.2
[M+CH3COO]- 619.23445 236.9
[M+Na-2H]- 581.19527 217.9
[M]+ 560.22005 234.5
[M]- 560.22115 234.5
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.