PubChemLite - Schembl4130425 (C38H32ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC7=C(C=C6C8=CC=C(C=C8)Cl)OCCCO7

InChI

InChI=1S/C38H32ClN3O4/c39-27-12-7-23(8-13-27)29-21-35-36(46-18-4-17-45-35)22-30(29)32-15-9-24-19-25(10-14-31(24)40-32)37-41-33-20-26(38(43)44)11-16-34(33)42(37)28-5-2-1-3-6-28/h7-16,19-22,28H,1-6,17-18H2,(H,43,44)

InChIKey

VKRRRNWSVAEUQU-UHFFFAOYSA-N

Compound name

2-[2-[8-(4-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]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]+	630.21538	253.1
[M+Na]+	652.19732	259.7
[M-H]-	628.20082	266.4
[M+NH4]+	647.24192	251.5
[M+K]+	668.17126	256.9
[M+H-H2O]+	612.20536	238.9
[M+HCOO]-	674.20630	254.7
[M+CH3COO]-	688.22195	256.5
[M+Na-2H]-	650.18277	248.2
[M]+	629.20755	250.7
[M]-	629.20865	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.21538

253.1

[M+Na]+

652.19732

259.7

[M-H]-

628.20082

266.4

[M+NH4]+

647.24192

251.5

[M+K]+

668.17126

256.9

[M+H-H2O]+

612.20536

238.9

[M+HCOO]-

674.20630

254.7

[M+CH3COO]-

688.22195

256.5

[M+Na-2H]-

650.18277

248.2

[M]+

629.20755

250.7

[M]-

629.20865

250.7

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

Schembl4130425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe