CID 16131239

Einecs 267-095-0

Structural Information

Molecular Formula
C34H21N11O16S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C(=C2O)N=NC3=C(C=CC(=C3)[N+](=O)[O-])O)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=CC=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C34H21N11O16S2/c46-27-10-9-21(45(54)55)13-23(27)37-42-31-32(47)25(39-35-17-1-5-19(6-2-17)43(50)51)15-26(33(31)48)40-38-24-14-22(62(56,57)58)11-16-12-28(63(59,60)61)30(34(49)29(16)24)41-36-18-3-7-20(8-4-18)44(52)53/h1-15,46-49H,(H,56,57,58)(H,59,60,61)
InChIKey
DPWBUJGMZMBJIS-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

903.0609 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.06818 253.8
[M+Na]+ 926.05012 262.7
[M-H]- 902.05362 263.0
[M+NH4]+ 921.09472 263.2
[M+K]+ 942.02406 258.2
[M+H-H2O]+ 886.05816 244.6
[M+HCOO]- 948.05910 264.0
[M+CH3COO]- 962.07475 296.0
[M+Na-2H]- 924.03557 309.4
[M]+ 903.06035 321.7
[M]- 903.06145 321.7
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.