CID 165361139

Dtxsid701341307

Structural Information

Molecular Formula
C18H19N3O12S3
SMILES
CC(=C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)O)N=NC2=C(C=CC(=C2)S(=O)(=O)CCOS(=O)(=O)O)O)O
InChI
InChI=1S/C18H19N3O12S3/c1-11(22)17(18(24)19-12-2-4-13(5-3-12)35(27,28)29)21-20-15-10-14(6-7-16(15)23)34(25,26)9-8-33-36(30,31)32/h2-7,10,22-23H,8-9H2,1H3,(H,19,24)(H,27,28,29)(H,30,31,32)
InChIKey
CMCYIIGXBAKGSX-UHFFFAOYSA-N
Compound name
4-[[3-hydroxy-2-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]but-2-enoyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.01306 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.02034 212.2
[M+Na]+ 588.00228 212.8
[M+NH4]+ 583.04688 210.1
[M+K]+ 603.97622 211.6
[M-H]- 564.00578 207.5
[M+Na-2H]- 585.98773 213.5
[M]+ 565.01251 211.2
[M]- 565.01361 211.2
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.