CID 163452

73507-51-4

Structural Information

Molecular Formula
C39H28N8O14S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2O)O)N=NC3=C(C=C(C=C3)CC4=CC(=C(C=C4)N=NC5=C(C=C(C(=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)O)O)C(=O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H28N8O14S2/c48-34-18-36(50)32(16-30(34)44-40-22-3-7-24(8-4-22)62(56,57)58)46-42-28-11-1-20(14-26(28)38(52)53)13-21-2-12-29(27(15-21)39(54)55)43-47-33-17-31(35(49)19-37(33)51)45-41-23-5-9-25(10-6-23)63(59,60)61/h1-12,14-19,48-51H,13H2,(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
BPOZSYOQHCIZJJ-UHFFFAOYSA-N
Compound name
5-[[3-carboxy-4-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

896.11664 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.12392 276.5
[M+Na]+ 919.10586 283.6
[M+NH4]+ 914.15046 282.6
[M+K]+ 935.07980 279.6
[M-H]- 895.10936 277.4
[M+Na-2H]- 917.09131 304.3
[M]+ 896.11609 281.3
[M]- 896.11719 281.3
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