CID 14777889

Kaempferide 3-o-sulfate

Structural Information

Molecular Formula
C16H12O9S
SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O
InChI
InChI=1S/C16H12O9S/c1-23-10-4-2-8(3-5-10)15-16(25-26(20,21)22)14(19)13-11(18)6-9(17)7-12(13)24-15/h2-7,17-18H,1H3,(H,20,21,22)
InChIKey
KKQNMUQBVWQILU-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.0202 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02748 178.1
[M+Na]+ 403.00942 188.0
[M-H]- 379.01292 183.9
[M+NH4]+ 398.05402 188.0
[M+K]+ 418.98336 186.3
[M+H-H2O]+ 363.01746 170.9
[M+HCOO]- 425.01840 191.6
[M+CH3COO]- 439.03405 208.9
[M+Na-2H]- 400.99487 183.8
[M]+ 380.01965 186.7
[M]- 380.02075 186.7
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.