PubChemLite - Schembl14019198 (C28H30N6O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=NNC(=C5)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C28H30N6O5/c35-25(31-28(11-4-5-12-28)27(38)30-23-15-21(26(36)37)32-33-23)17-8-9-22-20(14-17)29-24(18-10-13-39-16-18)34(22)19-6-2-1-3-7-19/h8-10,13-16,19H,1-7,11-12H2,(H,31,35)(H,36,37)(H2,30,32,33,38)

InChIKey

BYRDXWJDDAUFLB-UHFFFAOYSA-N

Compound name

3-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-1H-pyrazole-5-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]+	531.23508	208.8
[M+Na]+	553.21702	210.4
[M-H]-	529.22052	221.0
[M+NH4]+	548.26162	214.3
[M+K]+	569.19096	208.2
[M+H-H2O]+	513.22506	200.4
[M+HCOO]-	575.22600	222.7
[M+CH3COO]-	589.24165	215.0
[M+Na-2H]-	551.20247	203.1
[M]+	530.22725	206.8
[M]-	530.22835	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.23508

208.8

[M+Na]+

553.21702

210.4

[M-H]-

529.22052

221.0

[M+NH4]+

548.26162

214.3

[M+K]+

569.19096

208.2

[M+H-H2O]+

513.22506

200.4

[M+HCOO]-

575.22600

222.7

[M+CH3COO]-

589.24165

215.0

[M+Na-2H]-

551.20247

203.1

[M]+

530.22725

206.8

[M]-

530.22835

206.8

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

Schembl14019198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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