PubChemLite - Schembl6480319 (C24H29N3O4S)

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)N)C(=O)O

InChI

InChI=1S/C24H29N3O4S/c1-14(2)12-24(22(30)31)13-17(19(25)28)18(20-26-10-11-32-20)27(24)21(29)15-6-8-16(9-7-15)23(3,4)5/h6-11,13-14,18H,12H2,1-5H3,(H2,25,28)(H,30,31)/t18-,24+/m1/s1

InChIKey

AMUDEMMUYLCDCF-KOSHJBKYSA-N

Compound name

(2R,5S)-1-(4-tert-butylbenzoyl)-3-carbamoyl-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]+	456.19515	209.1
[M+Na]+	478.17709	213.9
[M-H]-	454.18059	215.4
[M+NH4]+	473.22169	219.9
[M+K]+	494.15103	210.6
[M+H-H2O]+	438.18513	203.0
[M+HCOO]-	500.18607	218.9
[M+CH3COO]-	514.20172	231.4
[M+Na-2H]-	476.16254	202.5
[M]+	455.18732	212.2
[M]-	455.18842	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.19515

209.1

[M+Na]+

478.17709

213.9

[M-H]-

454.18059

215.4

[M+NH4]+

473.22169

219.9

[M+K]+

494.15103

210.6

[M+H-H2O]+

438.18513

203.0

[M+HCOO]-

500.18607

218.9

[M+CH3COO]-

514.20172

231.4

[M+Na-2H]-

476.16254

202.5

[M]+

455.18732

212.2

[M]-

455.18842

212.2

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

Schembl6480319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe