CID 12311283

Chebi:172561

Structural Information

Molecular Formula
C16H20O8
SMILES
COC(=O)/C=C/C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+
InChIKey
KPYQJVYNSWDFQU-QPJJXVBHSA-N
Compound name
methyl (E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

340.1158 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12308 175.3
[M+Na]+ 363.10502 180.2
[M-H]- 339.10852 177.1
[M+NH4]+ 358.14962 184.7
[M+K]+ 379.07896 178.8
[M+H-H2O]+ 323.11306 168.1
[M+HCOO]- 385.11400 188.5
[M+CH3COO]- 399.12965 201.9
[M+Na-2H]- 361.09047 174.4
[M]+ 340.11525 175.6
[M]- 340.11635 175.6
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

patents stripe