CID 6481332

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

Structural Information

Molecular Formula
C30H34N6O5S
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=C(C=C6)OC
InChI
InChI=1S/C30H34N6O5S/c1-16(2)18-7-9-19(10-8-18)31-30(40)34-14-5-6-22(34)28(38)35-15-13-21-24(35)17(3)27(37)36(21)29(39)26-32-20-11-12-23(41-4)33-25(20)42-26/h7-12,16-17,21-22,24H,5-6,13-15H2,1-4H3,(H,31,40)/t17-,21-,22-,24+/m0/s1
InChIKey
MPXLBPSAKCUWMB-WLZNGNGHSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(5-methoxy-[1,3]thiazolo[5,4-b]pyridine-2-carbonyl)-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

590.23114 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.23842 237.1
[M+Na]+ 613.22036 241.6
[M-H]- 589.22386 248.4
[M+NH4]+ 608.26496 243.2
[M+K]+ 629.19430 239.3
[M+H-H2O]+ 573.22840 231.8
[M+HCOO]- 635.22934 244.0
[M+CH3COO]- 649.24499 242.7
[M+Na-2H]- 611.20581 223.6
[M]+ 590.23059 242.5
[M]- 590.23169 242.5
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.