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 182.4
[M+Na]+ 429.04620 185.9
[M-H]- 405.04970 182.4
[M+NH4]+ 424.09080 188.0
[M+K]+ 445.02014 184.7
[M+H-H2O]+ 389.05424 175.6
[M+HCOO]- 451.05518 188.7
[M+CH3COO]- 465.07083 207.7
[M+Na-2H]- 427.03165 182.6
[M]+ 406.05643 185.1
[M]- 406.05753 185.1
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.