PubChemLite - Chembl303910 (C27H38N8O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N=C(S1)NC(=O)C)C(=O)NC2=CN(C(=C2)C(=O)NC3=NC(=C(S3)C(C)C)C(=O)NCCCN(C)C)C

InChI

InChI=1S/C27H38N8O4S2/c1-14(2)21-19(24(38)28-10-9-11-34(6)7)31-27(41-21)33-23(37)18-12-17(13-35(18)8)30-25(39)20-22(15(3)4)40-26(32-20)29-16(5)36/h12-15H,9-11H2,1-8H3,(H,28,38)(H,30,39)(H,29,32,36)(H,31,33,37)

InChIKey

CAPYEDLGVIOOMB-UHFFFAOYSA-N

Compound name

2-acetamido-N-[5-[[4-[3-(dimethylamino)propylcarbamoyl]-5-propan-2-yl-1,3-thiazol-2-yl]carbamoyl]-1-methylpyrrol-3-yl]-5-propan-2-yl-1,3-thiazole-4-carboxamide

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]+	603.25298	244.2
[M+Na]+	625.23492	245.6
[M-H]-	601.23842	253.5
[M+NH4]+	620.27952	248.7
[M+K]+	641.20886	243.9
[M+H-H2O]+	585.24296	236.3
[M+HCOO]-	647.24390	255.8
[M+CH3COO]-	661.25955	272.6
[M+Na-2H]-	623.22037	236.0
[M]+	602.24515	253.2
[M]-	602.24625	253.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.25298

244.2

[M+Na]+

625.23492

245.6

[M-H]-

601.23842

253.5

[M+NH4]+

620.27952

248.7

[M+K]+

641.20886

243.9

[M+H-H2O]+

585.24296

236.3

[M+HCOO]-

647.24390

255.8

[M+CH3COO]-

661.25955

272.6

[M+Na-2H]-

623.22037

236.0

[M]+

602.24515

253.2

[M]-

602.24625

253.2

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

Chembl303910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe