PubChemLite - Schembl1649079 (C36H33N5O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1CC3CCN(CC3)C(=O)/C=C(/C4=CC=CC=C4)\C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O

InChI

InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38?

InChIKey

RIRCDXXMYTZTPE-RYSFSNHMSA-N

Compound name

2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic 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]+	600.26051	242.6
[M+Na]+	622.24245	244.1
[M-H]-	598.24595	254.1
[M+NH4]+	617.28705	240.9
[M+K]+	638.21639	237.0
[M+H-H2O]+	582.25049	227.5
[M+HCOO]-	644.25143	256.1
[M+CH3COO]-	658.26708	246.0
[M+Na-2H]-	620.22790	239.4
[M]+	599.25268	240.4
[M]-	599.25378	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.26051

242.6

[M+Na]+

622.24245

244.1

[M-H]-

598.24595

254.1

[M+NH4]+

617.28705

240.9

[M+K]+

638.21639

237.0

[M+H-H2O]+

582.25049

227.5

[M+HCOO]-

644.25143

256.1

[M+CH3COO]-

658.26708

246.0

[M+Na-2H]-

620.22790

239.4

[M]+

599.25268

240.4

[M]-

599.25378

240.4

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

Schembl1649079

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe