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 296.9
[M+Na]+ 919.10586 307.8
[M-H]- 895.10936 302.5
[M+NH4]+ 914.15046 303.3
[M+K]+ 935.07980 296.8
[M+H-H2O]+ 879.11390 278.8
[M+HCOO]- 941.11484 303.3
[M+CH3COO]- 955.13049 305.3
[M+Na-2H]- 917.09131 328.5
[M]+ 896.11609 340.0
[M]- 896.11719 340.0
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

patents stripe