PubChemLite - Schembl5115375 (C27H30N6O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCCC(=O)NC(CC4=CN=CN4)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C27H30N6O5/c34-24(31-22(27(36)37)13-19-14-28-16-30-19)8-10-29-26(35)17-6-7-23-21(12-17)32-25(18-9-11-38-15-18)33(23)20-4-2-1-3-5-20/h6-7,9,11-12,14-16,20,22H,1-5,8,10,13H2,(H,28,30)(H,29,35)(H,31,34)(H,36,37)

InChIKey

GWGGBBVLPAGIOA-UHFFFAOYSA-N

Compound name

2-[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoic 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]+	519.23508	212.4
[M+Na]+	541.21702	213.2
[M-H]-	517.22052	220.6
[M+NH4]+	536.26162	214.6
[M+K]+	557.19096	210.5
[M+H-H2O]+	501.22506	202.5
[M+HCOO]-	563.22600	226.1
[M+CH3COO]-	577.24165	217.7
[M+Na-2H]-	539.20247	208.1
[M]+	518.22725	212.3
[M]-	518.22835	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.23508

212.4

[M+Na]+

541.21702

213.2

[M-H]-

517.22052

220.6

[M+NH4]+

536.26162

214.6

[M+K]+

557.19096

210.5

[M+H-H2O]+

501.22506

202.5

[M+HCOO]-

563.22600

226.1

[M+CH3COO]-

577.24165

217.7

[M+Na-2H]-

539.20247

208.1

[M]+

518.22725

212.3

[M]-

518.22835

212.3

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

Schembl5115375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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