PubChemLite - Schembl4132223 (C27H25N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)N)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C27H25N5O2S/c1-15-24(35-27(28)29-15)21-11-7-16-13-17(8-10-20(16)30-21)25-31-22-14-18(26(33)34)9-12-23(22)32(25)19-5-3-2-4-6-19/h7-14,19H,2-6H2,1H3,(H2,28,29)(H,33,34)

InChIKey

ZVZCVQCOFYYGIW-UHFFFAOYSA-N

Compound name

2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-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]+	484.18016	213.6
[M+Na]+	506.16210	223.3
[M-H]-	482.16560	223.2
[M+NH4]+	501.20670	220.8
[M+K]+	522.13604	214.7
[M+H-H2O]+	466.17014	204.1
[M+HCOO]-	528.17108	224.4
[M+CH3COO]-	542.18673	221.2
[M+Na-2H]-	504.14755	210.3
[M]+	483.17233	215.7
[M]-	483.17343	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.18016

213.6

[M+Na]+

506.16210

223.3

[M-H]-

482.16560

223.2

[M+NH4]+

501.20670

220.8

[M+K]+

522.13604

214.7

[M+H-H2O]+

466.17014

204.1

[M+HCOO]-

528.17108

224.4

[M+CH3COO]-

542.18673

221.2

[M+Na-2H]-

504.14755

210.3

[M]+

483.17233

215.7

[M]-

483.17343

215.7

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

Schembl4132223

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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