CID 6481329

(2s)-2-[(3as,6s,6ar)-4-(6-methoxy-1,3-benzothiazole-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
C31H35N5O5S
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)C=C(C=C6)OC
InChI
InChI=1S/C31H35N5O5S/c1-17(2)19-7-9-20(10-8-19)32-31(40)34-14-5-6-24(34)29(38)35-15-13-23-26(35)18(3)28(37)36(23)30(39)27-33-22-12-11-21(41-4)16-25(22)42-27/h7-12,16-18,23-24,26H,5-6,13-15H2,1-4H3,(H,32,40)/t18-,23-,24-,26+/m0/s1
InChIKey
SALXNWQLKDLQPE-ZMSGJQCASA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(6-methoxy-1,3-benzothiazole-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

589.2359 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.24318 239.0
[M+Na]+ 612.22512 243.0
[M-H]- 588.22862 251.1
[M+NH4]+ 607.26972 246.4
[M+K]+ 628.19906 240.7
[M+H-H2O]+ 572.23316 234.0
[M+HCOO]- 634.23410 246.7
[M+CH3COO]- 648.24975 244.7
[M+Na-2H]- 610.21057 225.2
[M]+ 589.23535 244.2
[M]- 589.23645 244.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.