CID 131753056

1-o-p-coumaroyl-(b-d-glucose 6-o-sulfate)

Structural Information

Molecular Formula
C15H18O11S
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O
InChI
InChI=1S/C15H18O11S/c16-9-4-1-8(2-5-9)3-6-11(17)26-15-14(20)13(19)12(18)10(25-15)7-24-27(21,22)23/h1-6,10,12-16,18-20H,7H2,(H,21,22,23)/b6-3+
InChIKey
OMFHKRCSRGUKRK-ZZXKWVIFSA-N
Compound name
[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.05698 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.06426 185.2
[M+Na]+ 429.04620 190.7
[M+NH4]+ 424.09080 185.8
[M+K]+ 445.02014 190.2
[M-H]- 405.04970 182.2
[M+Na-2H]- 427.03165 183.5
[M]+ 406.05643 184.8
[M]- 406.05753 184.8
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.