CID 56604147

72894-25-8

Structural Information

Molecular Formula
C34H21N11O15S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C(=C2O)N=NC3=CC=C(C=C3)[N+](=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/C34H21N11O15S2/c46-32-26(39-35-18-1-7-21(8-2-18)43(49)50)16-27(33(47)31(32)42-37-20-5-11-23(12-6-20)45(53)54)40-38-25-15-24(61(55,56)57)13-17-14-28(62(58,59)60)30(34(48)29(17)25)41-36-19-3-9-22(10-4-19)44(51)52/h1-16,46-48H,(H,55,56,57)(H,58,59,60)
InChIKey
OVAFFVQMYCVZMZ-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-3,5-bis[(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

2
Patents

887.066 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.07328 258.6
[M+Na]+ 910.05522 265.2
[M+NH4]+ 905.09982 265.5
[M+K]+ 926.02916 262.7
[M-H]- 886.05872 260.6
[M+Na-2H]- 908.04067 289.6
[M]+ 887.06545 264.1
[M]- 887.06655 264.1
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

patents stripe