PubChemLite - Einecs 251-519-6 (C25H21N3O14S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H21N3O14S4/c29-24-22-18(20(44(33,34)35)11-10-19(22)26-25(30)15-4-2-1-3-5-15)14-21(45(36,37)38)23(24)28-27-16-6-8-17(9-7-16)43(31,32)13-12-42-46(39,40)41/h1-11,14,29H,12-13H2,(H,26,30)(H,33,34,35)(H,36,37,38)(H,39,40,41)

InChIKey

RSAJRSTYJBDQBB-UHFFFAOYSA-N

Compound name

4-benzamido-5-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1,7-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]+	715.99794	233.9
[M+Na]+	737.97988	246.6
[M-H]-	713.98338	237.3
[M+NH4]+	733.02448	240.0
[M+K]+	753.95382	232.9
[M+H-H2O]+	697.98792	221.4
[M+HCOO]-	759.98886	241.7
[M+CH3COO]-	774.00451	266.9
[M+Na-2H]-	735.96533	254.1
[M]+	714.99011	267.3
[M]-	714.99121	267.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.99794

233.9

[M+Na]+

737.97988

246.6

[M-H]-

713.98338

237.3

[M+NH4]+

733.02448

240.0

[M+K]+

753.95382

232.9

[M+H-H2O]+

697.98792

221.4

[M+HCOO]-

759.98886

241.7

[M+CH3COO]-

774.00451

266.9

[M+Na-2H]-

735.96533

254.1

[M]+

714.99011

267.3

[M]-

714.99121

267.3

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

Einecs 251-519-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe