PubChemLite - Ec 616-328-8 (C33H25N5O11S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)O)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC=CC=C6)S(=O)(=O)O

InChI

InChI=1S/C33H25N5O11S3/c1-18-12-27(28(39)17-26(18)36-35-22-15-25-24(30(16-22)51(44,45)46)8-5-9-29(25)50(41,42)43)37-38-32-31(52(47,48)49)14-19-13-21(10-11-23(19)33(32)40)34-20-6-3-2-4-7-20/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)

InChIKey

YCOGVAIEEJDXNF-UHFFFAOYSA-N

Compound name

3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]naphthalene-1,5-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]+	764.07858	266.0
[M+Na]+	786.06052	280.4
[M-H]-	762.06402	269.9
[M+NH4]+	781.10512	273.1
[M+K]+	802.03446	267.4
[M+H-H2O]+	746.06856	251.6
[M+HCOO]-	808.06950	274.1
[M+CH3COO]-	822.08515	276.9
[M+Na-2H]-	784.04597	289.4
[M]+	763.07075	308.2
[M]-	763.07185	308.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.07858

266.0

[M+Na]+

786.06052

280.4

[M-H]-

762.06402

269.9

[M+NH4]+

781.10512

273.1

[M+K]+

802.03446

267.4

[M+H-H2O]+

746.06856

251.6

[M+HCOO]-

808.06950

274.1

[M+CH3COO]-

822.08515

276.9

[M+Na-2H]-

784.04597

289.4

[M]+

763.07075

308.2

[M]-

763.07185

308.2

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

Ec 616-328-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe