PubChemLite - Schembl13905178 (C34H27ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=N3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)O)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C34H27ClN4O3/c35-24-10-6-20(7-11-24)27-13-12-26(40)18-28(27)30-15-8-21-16-22(9-14-29(21)37-30)32-38-31-17-23(34(41)42)19-36-33(31)39(32)25-4-2-1-3-5-25/h6-19,25,40H,1-5H2,(H,41,42)

InChIKey

LKFAKEPUDXBMIU-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-hydroxyphenyl]quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-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]+	575.18448	237.9
[M+Na]+	597.16642	244.7
[M-H]-	573.16992	247.0
[M+NH4]+	592.21102	237.6
[M+K]+	613.14036	234.4
[M+H-H2O]+	557.17446	222.4
[M+HCOO]-	619.17540	241.8
[M+CH3COO]-	633.19105	241.7
[M+Na-2H]-	595.15187	234.8
[M]+	574.17665	237.2
[M]-	574.17775	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.18448

237.9

[M+Na]+

597.16642

244.7

[M-H]-

573.16992

247.0

[M+NH4]+

592.21102

237.6

[M+K]+

613.14036

234.4

[M+H-H2O]+

557.17446

222.4

[M+HCOO]-

619.17540

241.8

[M+CH3COO]-

633.19105

241.7

[M+Na-2H]-

595.15187

234.8

[M]+

574.17665

237.2

[M]-

574.17775

237.2

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

Schembl13905178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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