CID 124202102

Trans-isoeugenol-o-glucuronide

Structural Information

Molecular Formula
C16H20O8
SMILES
C/C=C/C1=CC(=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC
InChI
InChI=1S/C16H20O8/c1-3-4-8-5-6-9(10(7-8)22-2)23-16-13(19)11(17)12(18)14(24-16)15(20)21/h3-7,11-14,16-19H,1-2H3,(H,20,21)/b4-3+/t11-,12-,13+,14-,16?/m0/s1
InChIKey
HBQGHTRBYUFZLV-MIJQFFSFSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1158 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.123076 174.9
[M+Na]+ 363.105018 180.6
[M-H]- 339.108524 177.1
[M+NH4]+ 358.149623 184.5
[M+K]+ 379.078958 179.3
[M+H-H2O]+ 323.113060 168.0
[M+HCOO]- 385.114001 188.1
[M+CH3COO]- 399.129651 204.0
[M+Na-2H]- 361.090466 173.4
[M]+ 340.11525142 175.8
[M]- 340.11634858 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.