PubChemLite - Schembl13904552 (C36H30N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2=CC(=CC=C2)[N+](=O)[O-])C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C36H30N4O5/c1-45-28-13-14-29(22-6-5-9-27(19-22)40(43)44)30(21-28)32-16-10-23-18-24(11-15-31(23)37-32)35-38-33-20-25(36(41)42)12-17-34(33)39(35)26-7-3-2-4-8-26/h5-6,9-21,26H,2-4,7-8H2,1H3,(H,41,42)

InChIKey

JZZAYLDFVIEESA-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]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]+	599.22888	242.9
[M+Na]+	621.21082	244.2
[M-H]-	597.21432	254.0
[M+NH4]+	616.25542	240.8
[M+K]+	637.18476	232.9
[M+H-H2O]+	581.21886	230.8
[M+HCOO]-	643.21980	253.4
[M+CH3COO]-	657.23545	253.8
[M+Na-2H]-	619.19627	242.7
[M]+	598.22105	239.2
[M]-	598.22215	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.22888

242.9

[M+Na]+

621.21082

244.2

[M-H]-

597.21432

254.0

[M+NH4]+

616.25542

240.8

[M+K]+

637.18476

232.9

[M+H-H2O]+

581.21886

230.8

[M+HCOO]-

643.21980

253.4

[M+CH3COO]-

657.23545

253.8

[M+Na-2H]-

619.19627

242.7

[M]+

598.22105

239.2

[M]-

598.22215

239.2

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

Schembl13904552

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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