CID 135730759

117690-45-6

Structural Information

Molecular Formula
C22H18N2O16S5
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)S(=O)(=O)O)S(=O)(=O)O)C=C1S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C22H18N2O16S5/c25-21-16-4-3-15(42(28,29)30)10-13(16)11-19(43(31,32)33)20(21)24-23-18-6-1-12-9-14(2-5-17(12)22(18)44(34,35)36)41(26,27)8-7-40-45(37,38)39/h1-6,9-11,25H,7-8H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)
InChIKey
PVPCOTDNDOJPSN-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

725.92596 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.93324 229.8
[M+Na]+ 748.91518 236.8
[M+NH4]+ 743.95978 233.3
[M+K]+ 764.88912 235.9
[M-H]- 724.91868 227.7
[M+Na-2H]- 746.90063 254.5
[M]+ 725.92541 231.4
[M]- 725.92651 231.4
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

patents stripe