PubChemLite - Schembl13904706 (C40H38ClN5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C40H38ClN5O3/c1-45(2)21-20-42-39(47)28-10-16-32(25-8-14-30(41)15-9-25)33(23-28)35-18-11-26-22-27(12-17-34(26)43-35)38-44-36-24-29(40(48)49)13-19-37(36)46(38)31-6-4-3-5-7-31/h8-19,22-24,31H,3-7,20-21H2,1-2H3,(H,42,47)(H,48,49)

InChIKey

NOHJMSAMTLUEFB-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethylcarbamoyl]phenyl]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]+	672.27358	258.7
[M+Na]+	694.25552	261.2
[M-H]-	670.25902	270.4
[M+NH4]+	689.30012	256.3
[M+K]+	710.22946	253.2
[M+H-H2O]+	654.26356	243.0
[M+HCOO]-	716.26450	265.2
[M+CH3COO]-	730.28015	261.0
[M+Na-2H]-	692.24097	254.3
[M]+	671.26575	260.2
[M]-	671.26685	260.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.27358

258.7

[M+Na]+

694.25552

261.2

[M-H]-

670.25902

270.4

[M+NH4]+

689.30012

256.3

[M+K]+

710.22946

253.2

[M+H-H2O]+

654.26356

243.0

[M+HCOO]-

716.26450

265.2

[M+CH3COO]-

730.28015

261.0

[M+Na-2H]-

692.24097

254.3

[M]+

671.26575

260.2

[M]-

671.26685

260.2

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

Schembl13904706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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