CID 163360179

68400-22-6

Structural Information

Molecular Formula
C18H19N3O12S3
SMILES
CC(=C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C=C(C=C2)S(=O)(=O)O)O)O
InChI
InChI=1S/C18H19N3O12S3/c1-11(22)17(21-20-15-7-6-14(10-16(15)23)35(27,28)29)18(24)19-12-2-4-13(5-3-12)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
KJVLZFPUDBLXIS-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[3-hydroxy-1-oxo-1-[4-(2-sulfooxyethylsulfonyl)anilino]but-2-en-2-yl]diazenyl]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 217.8
[M+Na]+ 588.00228 216.2
[M-H]- 564.00578 217.1
[M+NH4]+ 583.04688 217.0
[M+K]+ 603.97622 211.8
[M+H-H2O]+ 548.01032 208.6
[M+HCOO]- 610.01126 219.5
[M+CH3COO]- 624.02691 242.9
[M+Na-2H]- 585.98773 226.7
[M]+ 565.01251 220.7
[M]- 565.01361 220.7
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.