PubChemLite - Chembl70228 (C26H36N8O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N=C(S1)NC(=O)C)C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCCN(C)C)C)C

InChI

InChI=1S/C26H36N8O4S/c1-15(2)22-21(31-26(39-22)28-16(3)35)25(38)30-18-12-20(34(7)14-18)24(37)29-17-11-19(33(6)13-17)23(36)27-9-8-10-32(4)5/h11-15H,8-10H2,1-7H3,(H,27,36)(H,29,37)(H,30,38)(H,28,31,35)

InChIKey

XIYOGORVLURGAG-UHFFFAOYSA-N

Compound name

2-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-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]+	557.26528	235.8
[M+Na]+	579.24722	238.0
[M-H]-	555.25072	246.0
[M+NH4]+	574.29182	241.8
[M+K]+	595.22116	237.1
[M+H-H2O]+	539.25526	226.7
[M+HCOO]-	601.25620	254.3
[M+CH3COO]-	615.27185	266.6
[M+Na-2H]-	577.23267	227.9
[M]+	556.25745	244.0
[M]-	556.25855	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.26528

235.8

[M+Na]+

579.24722

238.0

[M-H]-

555.25072

246.0

[M+NH4]+

574.29182

241.8

[M+K]+

595.22116

237.1

[M+H-H2O]+

539.25526

226.7

[M+HCOO]-

601.25620

254.3

[M+CH3COO]-

615.27185

266.6

[M+Na-2H]-

577.23267

227.9

[M]+

556.25745

244.0

[M]-

556.25855

244.0

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

Chembl70228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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