PubChemLite - Schembl13904819 (C35H29ClN4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCNCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C35H29ClN4O3/c1-43-27-9-10-28(21-2-7-25(36)8-3-21)29(20-27)31-12-4-22-18-23(5-11-30(22)38-31)34-39-32-19-24(35(41)42)6-13-33(32)40(34)26-14-16-37-17-15-26/h2-13,18-20,26,37H,14-17H2,1H3,(H,41,42)

InChIKey

XCROQJSYNOXHNL-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-piperidin-4-ylbenzimidazole-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]+	589.20008	241.7
[M+Na]+	611.18202	248.0
[M-H]-	587.18552	250.6
[M+NH4]+	606.22662	240.9
[M+K]+	627.15596	237.6
[M+H-H2O]+	571.19006	226.0
[M+HCOO]-	633.19100	245.3
[M+CH3COO]-	647.20665	245.1
[M+Na-2H]-	609.16747	238.1
[M]+	588.19225	241.3
[M]-	588.19335	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.20008

241.7

[M+Na]+

611.18202

248.0

[M-H]-

587.18552

250.6

[M+NH4]+

606.22662

240.9

[M+K]+

627.15596

237.6

[M+H-H2O]+

571.19006

226.0

[M+HCOO]-

633.19100

245.3

[M+CH3COO]-

647.20665

245.1

[M+Na-2H]-

609.16747

238.1

[M]+

588.19225

241.3

[M]-

588.19335

241.3

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

Schembl13904819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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