CID 165361208

Dtxsid301341367

Structural Information

Molecular Formula
C20H17N5O9S2
SMILES
C\1C=CC=C/C1=C(/N=NC2=C(C=C(C=C2)S(=O)(=O)O)C(=O)O)\N=NC3=CC(=CC(=C3O)N)S(=O)(=O)O
InChI
InChI=1S/C20H17N5O9S2/c21-15-9-13(36(32,33)34)10-17(18(15)26)23-25-19(11-4-2-1-3-5-11)24-22-16-7-6-12(35(29,30)31)8-14(16)20(27)28/h1-4,6-10,26H,5,21H2,(H,27,28)(H,29,30,31)(H,32,33,34)/b19-11+,24-22?,25-23?
InChIKey
OHPJSBJMLMXBCB-VSEYLAQYSA-N
Compound name
2-[[(Z)-[(3-amino-2-hydroxy-5-sulfophenyl)diazenyl]-cyclohexa-2,4-dien-1-ylidenemethyl]diazenyl]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.04675 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.05403 214.2
[M+Na]+ 558.03597 216.1
[M-H]- 534.03947 221.2
[M+NH4]+ 553.08057 216.2
[M+K]+ 574.00991 212.5
[M+H-H2O]+ 518.04401 203.8
[M+HCOO]- 580.04495 226.9
[M+CH3COO]- 594.06060 251.6
[M+Na-2H]- 556.02142 221.1
[M]+ 535.04620 215.4
[M]- 535.04730 215.4
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.