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 279.2
[M+Na]+ 893.02822 293.9
[M-H]- 869.03172 284.3
[M+NH4]+ 888.07282 286.8
[M+K]+ 909.00216 281.4
[M+H-H2O]+ 853.03626 266.7
[M+HCOO]- 915.03720 287.3
[M+CH3COO]- 929.05285 289.6
[M+Na-2H]- 891.01367 303.6
[M]+ 870.03845 322.1
[M]- 870.03955 322.1
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.