PubChemLite - C.i. direct red 39 (C32H28N4O8S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=CC5=CC(=CC(=C54)S(=O)(=O)O)S(=O)(=O)O)O)C)C

InChI

InChI=1S/C32H28N4O8S2/c1-4-44-25-10-8-24(9-11-25)33-34-27-12-5-21(15-19(27)2)22-6-13-28(20(3)16-22)35-36-32-29(37)14-7-23-17-26(45(38,39)40)18-30(31(23)32)46(41,42)43/h5-18,37H,4H2,1-3H3,(H,38,39,40)(H,41,42,43)

InChIKey

UPWKNFZOZGYCQR-UHFFFAOYSA-N

Compound name

8-[[4-[4-[(4-ethoxyphenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonic 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]+	661.14208	253.0
[M+Na]+	683.12402	257.6
[M-H]-	659.12752	265.6
[M+NH4]+	678.16862	252.8
[M+K]+	699.09796	253.5
[M+H-H2O]+	643.13206	240.1
[M+HCOO]-	705.13300	266.3
[M+CH3COO]-	719.14865	278.3
[M+Na-2H]-	681.10947	260.9
[M]+	660.13425	261.5
[M]-	660.13535	261.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.14208

253.0

[M+Na]+

683.12402

257.6

[M-H]-

659.12752

265.6

[M+NH4]+

678.16862

252.8

[M+K]+

699.09796

253.5

[M+H-H2O]+

643.13206

240.1

[M+HCOO]-

705.13300

266.3

[M+CH3COO]-

719.14865

278.3

[M+Na-2H]-

681.10947

260.9

[M]+

660.13425

261.5

[M]-

660.13535

261.5

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

C.i. direct red 39

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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