PubChemLite - Schembl6479275 (C31H35N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C=C([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C(=O)NCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C31H35N3O4S/c1-20(2)17-31(29(37)38)18-24(26(35)33-19-21-9-7-6-8-10-21)25(27-32-15-16-39-27)34(31)28(36)22-11-13-23(14-12-22)30(3,4)5/h6-16,18,20,25H,17,19H2,1-5H3,(H,33,35)(H,37,38)/t25-,31+/m1/s1

InChIKey

FLJDMZUGBMBRJE-NJHZRGNWSA-N

Compound name

(2R,5S)-3-(benzylcarbamoyl)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-2H-pyrrole-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	546.24208	232.3
[M+Na]+	568.22402	235.2
[M-H]-	544.22752	241.6
[M+NH4]+	563.26862	239.2
[M+K]+	584.19796	230.9
[M+H-H2O]+	528.23206	224.4
[M+HCOO]-	590.23300	241.9
[M+CH3COO]-	604.24865	247.3
[M+Na-2H]-	566.20947	225.8
[M]+	545.23425	236.1
[M]-	545.23535	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.24208

232.3

[M+Na]+

568.22402

235.2

[M-H]-

544.22752

241.6

[M+NH4]+

563.26862

239.2

[M+K]+

584.19796

230.9

[M+H-H2O]+

528.23206

224.4

[M+HCOO]-

590.23300

241.9

[M+CH3COO]-

604.24865

247.3

[M+Na-2H]-

566.20947

225.8

[M]+

545.23425

236.1

[M]-

545.23535

236.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6479275

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe