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 168.7
[M+Na]+ 394.96795 178.3
[M-H]- 370.97145 170.8
[M+NH4]+ 390.01255 181.0
[M+K]+ 410.94189 177.7
[M+H-H2O]+ 354.97599 165.4
[M+HCOO]- 416.97693 178.7
[M+CH3COO]- 430.99258 206.2
[M+Na-2H]- 392.95340 173.3
[M]+ 371.97818 177.2
[M]- 371.97928 177.2
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.