PubChemLite - Schembl13904494 (C37H34N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC=C(C=C2)CN)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H34N4O3/c1-44-29-14-15-30(24-9-7-23(22-38)8-10-24)31(21-29)33-17-11-25-19-26(12-16-32(25)39-33)36-40-34-20-27(37(42)43)13-18-35(34)41(36)28-5-3-2-4-6-28/h7-21,28H,2-6,22,38H2,1H3,(H,42,43)

InChIKey

NBEXYWGIMFLACL-UHFFFAOYSA-N

Compound name

2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]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]+	583.27034	243.2
[M+Na]+	605.25228	247.5
[M-H]-	581.25578	254.1
[M+NH4]+	600.29688	243.1
[M+K]+	621.22622	238.4
[M+H-H2O]+	565.26032	227.7
[M+HCOO]-	627.26126	253.7
[M+CH3COO]-	641.27691	246.8
[M+Na-2H]-	603.23773	239.6
[M]+	582.26251	240.5
[M]-	582.26361	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.27034

243.2

[M+Na]+

605.25228

247.5

[M-H]-

581.25578

254.1

[M+NH4]+

600.29688

243.1

[M+K]+

621.22622

238.4

[M+H-H2O]+

565.26032

227.7

[M+HCOO]-

627.26126

253.7

[M+CH3COO]-

641.27691

246.8

[M+Na-2H]-

603.23773

239.6

[M]+

582.26251

240.5

[M]-

582.26361

240.5

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

Schembl13904494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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