CID 131753055

1-o-caffeoyl-(b-d-glucose 6-o-sulfate)

Structural Information

Molecular Formula
C15H18O12S
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC2C(C(C(C(O2)COS(=O)(=O)O)O)O)O)O)O
InChI
InChI=1S/C15H18O12S/c16-8-3-1-7(5-9(8)17)2-4-11(18)27-15-14(21)13(20)12(19)10(26-15)6-25-28(22,23)24/h1-5,10,12-17,19-21H,6H2,(H,22,23,24)/b4-2+
InChIKey
GAIBMNYWJJJOQO-DUXPYHPUSA-N
Compound name
[3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.0519 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.05918 184.3
[M+Na]+ 445.04112 187.6
[M-H]- 421.04462 183.1
[M+NH4]+ 440.08572 188.5
[M+K]+ 461.01506 186.7
[M+H-H2O]+ 405.04916 177.5
[M+HCOO]- 467.05010 189.1
[M+CH3COO]- 481.06575 210.2
[M+Na-2H]- 443.02657 184.0
[M]+ 422.05135 187.0
[M]- 422.05245 187.0
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.