CID 44153288

138816-97-4

Structural Information

Molecular Formula
C34H24N4O17S5
SMILES
C1=CC(=C(C=C1N=NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O17S5/c39-30-16-26(57(44,45)46)10-20-9-22(7-8-28(20)30)35-36-23-5-3-18(32(13-23)59(50,51)52)1-2-19-4-6-24(14-33(19)60(53,54)55)37-38-29-15-25(56(41,42)43)11-21-12-27(58(47,48)49)17-31(40)34(21)29/h1-17,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b2-1+,36-35?,38-37?
InChIKey
LCSRABIQJIFJCE-MWOWXHLJSA-N
Compound name
4-hydroxy-5-[[4-[(E)-2-[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

919.974 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.98128 268.3
[M+Na]+ 942.96322 283.8
[M-H]- 918.96672 274.5
[M+NH4]+ 938.00782 276.1
[M+K]+ 958.93716 268.6
[M+H-H2O]+ 902.97126 257.8
[M+HCOO]- 964.97220 277.0
[M+CH3COO]- 978.98785 279.5
[M+Na-2H]- 940.94867 289.0
[M]+ 919.97345 308.2
[M]- 919.97455 308.2
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.