CID 6481323

(2s)-2-[(3as,6s,6ar)-4-[5-(2,2-difluoroethylsulfonyl)-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
C32H35F2N5O6S2
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=CC(=C6)S(=O)(=O)CC(F)F
InChI
InChI=1S/C32H35F2N5O6S2/c1-17(2)19-6-8-20(9-7-19)35-32(43)37-13-4-5-24(37)30(41)38-14-12-23-27(38)18(3)29(40)39(23)31(42)28-36-22-15-21(10-11-25(22)46-28)47(44,45)16-26(33)34/h6-11,15,17-18,23-24,26-27H,4-5,12-14,16H2,1-3H3,(H,35,43)/t18-,23-,24-,27+/m0/s1
InChIKey
CQSHNHXZNJIJSE-RIJPVDALSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-[5-(2,2-difluoroethylsulfonyl)-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

687.1997 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.20698 253.2
[M+Na]+ 710.18892 256.9
[M-H]- 686.19242 262.2
[M+NH4]+ 705.23352 257.2
[M+K]+ 726.16286 255.0
[M+H-H2O]+ 670.19696 250.4
[M+HCOO]- 732.19790 252.5
[M+CH3COO]- 746.21355 269.5
[M+Na-2H]- 708.17437 241.8
[M]+ 687.19915 258.3
[M]- 687.20025 258.3
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.