CID 135854085

Einecs 300-391-0

Structural Information

Molecular Formula
C28H18N8O14S2
SMILES
C1=CC(=CC=C1N=NC2=C(C(=CC(=C2O)N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)N=NC5=C(C=C(C=C5)[N+](=O)[O-])O)O)[N+](=O)[O-]
InChI
InChI=1S/C28H18N8O14S2/c37-23-9-16(36(43)44)5-6-19(23)30-32-21-12-22(28(40)26(27(21)39)34-29-14-1-3-15(4-2-14)35(41)42)33-31-20-10-17(51(45,46)47)7-13-8-18(52(48,49)50)11-24(38)25(13)20/h1-12,37-40H,(H,45,46,47)(H,48,49,50)
InChIKey
KRFRKLSGSHPGKF-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-5-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.0384 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.04568 239.2
[M+Na]+ 777.02762 245.4
[M+NH4]+ 772.07222 244.8
[M+K]+ 793.00156 243.3
[M-H]- 753.03112 239.0
[M+Na-2H]- 775.01307 268.1
[M]+ 754.03785 243.0
[M]- 754.03895 243.0
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.