CID 165361164

Dtxsid601341330

Structural Information

Molecular Formula
C39H28N8O14S3
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)N=[N+](C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C39H28N8O14S3/c48-35-18-16-32(62(53,54)55)22-34(35)45-44-33-17-14-29(19-36(33)49)42-43-30-9-3-23(37(20-30)63(56,57)58)1-2-24-6-15-31(21-38(24)64(59,60)61)47(52)46-28-12-10-27(11-13-28)41-40-26-7-4-25(5-8-26)39(50)51/h1-22,48-49H,(H,50,51)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b2-1+,41-40?,43-42?,45-44?,47-46?
InChIKey
LOPPEAVTFYKGLC-LZQYWCMGSA-N
Compound name
[4-[(4-carboxyphenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[3-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.0887 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.09598 279.0
[M+Na]+ 951.07792 291.9
[M-H]- 927.08142 287.1
[M+NH4]+ 946.12252 287.7
[M+K]+ 967.05186 280.5
[M+H-H2O]+ 911.08596 264.0
[M+HCOO]- 973.08690 288.1
[M+CH3COO]- 987.10255 290.3
[M+Na-2H]- 949.06337 317.1
[M]+ 928.08815 335.8
[M]- 928.08925 335.8
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.