PubChemLite - 4-[4-[[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]thiazole-2-carboxylic acid (C32H31N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NC1=CC=C(C=C1)C2=CSC(=N2)C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C32H31N5O5S/c1-32(2,31(41)33-22-11-8-19(9-12-22)25-18-43-29(35-25)30(39)40)36-28(38)20-10-13-26-24(16-20)34-27(21-14-15-42-17-21)37(26)23-6-4-3-5-7-23/h8-18,23H,3-7H2,1-2H3,(H,33,41)(H,36,38)(H,39,40)

InChIKey

PDYAOYUYBDPBNM-UHFFFAOYSA-N

Compound name

4-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-2-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]+	598.21188	233.4
[M+Na]+	620.19382	237.0
[M-H]-	596.19732	247.8
[M+NH4]+	615.23842	235.8
[M+K]+	636.16776	234.3
[M+H-H2O]+	580.20186	226.2
[M+HCOO]-	642.20280	244.8
[M+CH3COO]-	656.21845	239.4
[M+Na-2H]-	618.17927	229.6
[M]+	597.20405	237.5
[M]-	597.20515	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.21188

233.4

[M+Na]+

620.19382

237.0

[M-H]-

596.19732

247.8

[M+NH4]+

615.23842

235.8

[M+K]+

636.16776

234.3

[M+H-H2O]+

580.20186

226.2

[M+HCOO]-

642.20280

244.8

[M+CH3COO]-

656.21845

239.4

[M+Na-2H]-

618.17927

229.6

[M]+

597.20405

237.5

[M]-

597.20515

237.5

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

4-[4-[[2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-methyl-propanoyl]amino]phenyl]thiazole-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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