CID 131751176

Brevifolincarboxylic acid 9-sulfate

Structural Information

Molecular Formula
C13H8O11S
SMILES
C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)OS(=O)(=O)O)O)O)C(=O)O
InChI
InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22)
InChIKey
FOTVSXFSPLKLQZ-UHFFFAOYSA-N
Compound name
7,8-dihydroxy-3,5-dioxo-9-sulfooxy-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

371.97873 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.98601 174.7
[M+Na]+ 394.96795 182.6
[M+NH4]+ 390.01255 177.0
[M+K]+ 410.94189 183.7
[M-H]- 370.97145 171.4
[M+Na-2H]- 392.95340 172.2
[M]+ 371.97818 174.7
[M]- 371.97928 174.7
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.