CID 135854075

Einecs 280-004-9

Structural Information

Molecular Formula
C28H18N8O14S2
SMILES
C1=CC(=CC=C1N=NC2=C(C=C3C=CC(=CC3=C2O)N=NC4=C(C(=C(C=C4)O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)[N+](=O)[O-])O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C28H18N8O14S2/c37-22-8-7-19(28(40)24(22)33-32-20-11-17(51(45,46)47)12-21(27(20)39)36(43)44)31-30-15-2-1-13-9-23(52(48,49)50)25(26(38)18(13)10-15)34-29-14-3-5-16(6-4-14)35(41)42/h1-12,37-40H,(H,45,46,47)(H,48,49,50)
InChIKey
WZASHSRORGLPMT-UHFFFAOYSA-N
Compound name
6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

754.0384 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.04568 243.7
[M+Na]+ 777.02762 253.6
[M-H]- 753.03112 250.3
[M+NH4]+ 772.07222 252.1
[M+K]+ 793.00156 247.0
[M+H-H2O]+ 737.03566 232.8
[M+HCOO]- 799.03660 253.3
[M+CH3COO]- 813.05225 278.9
[M+Na-2H]- 775.01307 289.7
[M]+ 754.03785 303.1
[M]- 754.03895 303.1
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.