PubChemLite - Schembl4131729 (C31H26N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC7=C(C=C6)OCC(=O)N7

InChI

InChI=1S/C31H26N4O4/c36-29-17-39-28-13-9-19(15-26(28)33-29)24-10-6-18-14-20(7-11-23(18)32-24)30-34-25-16-21(31(37)38)8-12-27(25)35(30)22-4-2-1-3-5-22/h6-16,22H,1-5,17H2,(H,33,36)(H,37,38)

InChIKey

KHHGUZRXWDGRDX-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)quinolin-6-yl]benzimidazole-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]+	519.20271	223.6
[M+Na]+	541.18465	228.8
[M-H]-	517.18815	230.9
[M+NH4]+	536.22925	224.2
[M+K]+	557.15859	220.8
[M+H-H2O]+	501.19269	209.0
[M+HCOO]-	563.19363	228.3
[M+CH3COO]-	577.20928	227.6
[M+Na-2H]-	539.17010	221.7
[M]+	518.19488	218.9
[M]-	518.19598	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.20271

223.6

[M+Na]+

541.18465

228.8

[M-H]-

517.18815

230.9

[M+NH4]+

536.22925

224.2

[M+K]+

557.15859

220.8

[M+H-H2O]+

501.19269

209.0

[M+HCOO]-

563.19363

228.3

[M+CH3COO]-

577.20928

227.6

[M+Na-2H]-

539.17010

221.7

[M]+

518.19488

218.9

[M]-

518.19598

218.9

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

Schembl4131729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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