PubChemLite - Schembl13904518 (C38H36N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H36N4O3/c1-41(2)28-14-9-24(10-15-28)31-17-16-30(45-3)23-32(31)34-19-11-25-21-26(12-18-33(25)39-34)37-40-35-22-27(38(43)44)13-20-36(35)42(37)29-7-5-4-6-8-29/h9-23,29H,4-8H2,1-3H3,(H,43,44)

InChIKey

TWZZKFUJUYTFOJ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]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]+	597.28603	247.4
[M+Na]+	619.26797	251.0
[M-H]-	595.27147	259.7
[M+NH4]+	614.31257	247.2
[M+K]+	635.24191	243.2
[M+H-H2O]+	579.27601	231.2
[M+HCOO]-	641.27695	258.4
[M+CH3COO]-	655.29260	251.1
[M+Na-2H]-	617.25342	243.3
[M]+	596.27820	246.7
[M]-	596.27930	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.28603

247.4

[M+Na]+

619.26797

251.0

[M-H]-

595.27147

259.7

[M+NH4]+

614.31257

247.2

[M+K]+

635.24191

243.2

[M+H-H2O]+

579.27601

231.2

[M+HCOO]-

641.27695

258.4

[M+CH3COO]-

655.29260

251.1

[M+Na-2H]-

617.25342

243.3

[M]+

596.27820

246.7

[M]-

596.27930

246.7

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

Schembl13904518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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