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]+ 561.227876 231.0
[M+Na]+ 583.209818 235.8
[M-H]- 559.213324 242.2
[M+NH4]+ 578.254423 238.3
[M+K]+ 599.183758 232.8
[M+H-H2O]+ 543.217860 225.2
[M+HCOO]- 605.218801 238.2
[M+CH3COO]- 619.234451 236.9
[M+Na-2H]- 581.195266 217.9
[M]+ 560.22005142 234.5
[M]- 560.22114858 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.