CID 138395816

2-naphthalenesulfonic acid, 3,3'-(1,2-ethenediylbis((3-sulfo-4,1-phenylene)-2,1-diazenediyl))bis(6-amino-4-hydroxy-, lithium salt (1:4)

Structural Information

Molecular Formula
C34H26N6O14S4
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)N=NC5=C(C=C6C=CC(=CC6=C5O)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)N
InChI
InChI=1S/C34H26N6O14S4/c35-21-7-3-19-11-29(57(49,50)51)31(33(41)25(19)13-21)39-37-23-9-5-17(27(15-23)55(43,44)45)1-2-18-6-10-24(16-28(18)56(46,47)48)38-40-32-30(58(52,53)54)12-20-4-8-22(36)14-26(20)34(32)42/h1-16,41-42H,35-36H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
NEBZYWXMGAFVHN-UHFFFAOYSA-N
Compound name
6-amino-3-[[4-[2-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

870.039 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.04628 256.6
[M+Na]+ 893.02822 264.2
[M+NH4]+ 888.07282 261.9
[M+K]+ 909.00216 262.0
[M-H]- 869.03172 256.7
[M+Na-2H]- 891.01367 283.4
[M]+ 870.03845 260.3
[M]- 870.03955 260.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.