PubChemLite - Dtxsid40888985 (C43H55N5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)N=NC4=C(C=CC(=C4)CCCCCCCCC)O

InChI

InChI=1S/C43H55N5O3/c1-3-5-7-9-11-13-15-17-33-19-29-41(49)39(31-33)47-45-37-23-21-35(22-24-37)43(51)44-36-25-27-38(28-26-36)46-48-40-32-34(20-30-42(40)50)18-16-14-12-10-8-6-4-2/h19-32,49-50H,3-18H2,1-2H3,(H,44,51)

InChIKey

JKYIIKTWBPGPNV-UHFFFAOYSA-N

Compound name

4-[(2-hydroxy-5-nonylphenyl)diazenyl]-N-[4-[(2-hydroxy-5-nonylphenyl)diazenyl]phenyl]benzamide

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]+	690.43778	277.6
[M+Na]+	712.41972	275.2
[M-H]-	688.42322	289.2
[M+NH4]+	707.46432	275.2
[M+K]+	728.39366	268.5
[M+H-H2O]+	672.42776	260.8
[M+HCOO]-	734.42870	301.5
[M+CH3COO]-	748.44435	297.6
[M+Na-2H]-	710.40517	274.0
[M]+	689.42995	283.9
[M]-	689.43105	283.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.43778

277.6

[M+Na]+

712.41972

275.2

[M-H]-

688.42322

289.2

[M+NH4]+

707.46432

275.2

[M+K]+

728.39366

268.5

[M+H-H2O]+

672.42776

260.8

[M+HCOO]-

734.42870

301.5

[M+CH3COO]-

748.44435

297.6

[M+Na-2H]-

710.40517

274.0

[M]+

689.42995

283.9

[M]-

689.43105

283.9

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

Dtxsid40888985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe