PubChemLite - Chembl68087 (C32H40N8O5S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N=C(S1)NC(=O)C2=CC(=CC=C2)OC)C(=O)NC3=CN(C(=C3)C(=O)NC4=CN(C(=C4)C(=O)NCCCN(C)C)C)C

InChI

InChI=1S/C32H40N8O5S/c1-19(2)27-26(36-32(46-27)37-28(41)20-10-8-11-23(14-20)45-7)31(44)35-22-16-25(40(6)18-22)30(43)34-21-15-24(39(5)17-21)29(42)33-12-9-13-38(3)4/h8,10-11,14-19H,9,12-13H2,1-7H3,(H,33,42)(H,34,43)(H,35,44)(H,36,37,41)

InChIKey

ZFKZYIAFDKQFTR-UHFFFAOYSA-N

Compound name

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-2-[(3-methoxybenzoyl)amino]-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]+	649.29152	254.1
[M+Na]+	671.27346	254.8
[M-H]-	647.27696	267.3
[M+NH4]+	666.31806	255.9
[M+K]+	687.24740	254.0
[M+H-H2O]+	631.28150	244.6
[M+HCOO]-	693.28244	272.1
[M+CH3COO]-	707.29809	282.4
[M+Na-2H]-	669.25891	246.3
[M]+	648.28369	263.7
[M]-	648.28479	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.29152

254.1

[M+Na]+

671.27346

254.8

[M-H]-

647.27696

267.3

[M+NH4]+

666.31806

255.9

[M+K]+

687.24740

254.0

[M+H-H2O]+

631.28150

244.6

[M+HCOO]-

693.28244

272.1

[M+CH3COO]-

707.29809

282.4

[M+Na-2H]-

669.25891

246.3

[M]+

648.28369

263.7

[M]-

648.28479

263.7

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

Chembl68087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe