PubChemLite - Dersalazine (C35H32N6O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(N1CC3CCN(CC3)C(=O)/C=C(/C4=CC=CC=C4)\C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)C=CN=C2

InChI

InChI=1S/C35H32N6O4/c1-23-37-31-21-36-16-13-32(31)41(23)22-24-14-17-40(18-15-24)34(43)20-29(25-5-3-2-4-6-25)26-7-9-27(10-8-26)38-39-28-11-12-33(42)30(19-28)35(44)45/h2-13,16,19-21,24,42H,14-15,17-18,22H2,1H3,(H,44,45)/b29-20-,39-38?

InChIKey

AYEAMZDTWLXZIJ-JEFTWCRZSA-N

Compound name

2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylimidazo[4,5-c]pyridin-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]+	601.25578	243.5
[M+Na]+	623.23772	257.4
[M+NH4]+	618.28232	246.6
[M+K]+	639.21166	251.7
[M-H]-	599.24122	251.4
[M+Na-2H]-	621.22317	252.7
[M]+	600.24795	247.4
[M]-	600.24905	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.25578

243.5

[M+Na]+

623.23772

257.4

[M+NH4]+

618.28232

246.6

[M+K]+

639.21166

251.7

[M-H]-

599.24122

251.4

[M+Na-2H]-

621.22317

252.7

[M]+

600.24795

247.4

[M]-

600.24905

247.4

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

Dersalazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe