CID 162677

Disodium 5,5'-((1-methylethylidene)bis(4,1-phenyleneoxysulphonyl-2,1-phenyleneazo))bis(6-amino-4-hydroxynaphthalene-2-sulphonate)

Structural Information

Molecular Formula
C47H38N6O14S4
SMILES
CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)C5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC(=C6)N=NC7=C(C=CC8=CC(=CC(=C87)O)S(=O)(=O)O)N
InChI
InChI=1S/C47H38N6O14S4/c1-47(2,29-11-15-33(16-12-29)66-70(62,63)35-7-3-5-31(23-35)50-52-45-39(48)19-9-27-21-37(68(56,57)58)25-41(54)43(27)45)30-13-17-34(18-14-30)67-71(64,65)36-8-4-6-32(24-36)51-53-46-40(49)20-10-28-22-38(69(59,60)61)26-42(55)44(28)46/h3-26,54-55H,48-49H2,1-2H3,(H,56,57,58)(H,59,60,61)
InChIKey
MSVKSZGBSPQCPF-UHFFFAOYSA-N
Compound name
6-amino-5-[[3-[4-[2-[4-[3-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1038.1329 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.1402 304.2
[M+Na]+ 1061.1221 321.5
[M-H]- 1037.1256 311.9
[M+NH4]+ 1056.1667 313.1
[M+K]+ 1077.0961 305.7
[M+H-H2O]+ 1021.1302 289.8
[M+HCOO]- 1083.1311 313.0
[M+CH3COO]- 1097.1468 314.6
[M+Na-2H]- 1059.1076 328.7
[M]+ 1038.1324 353.2
[M]- 1038.1334 353.2
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.