CID 71577010

Marphenol c

Structural Information

Molecular Formula
C13H18O7
SMILES
COC1=C(C=CC(=C1)C(C(C(CO)CO)C(=O)O)O)O
InChI
InChI=1S/C13H18O7/c1-20-10-4-7(2-3-9(10)16)12(17)11(13(18)19)8(5-14)6-15/h2-4,8,11-12,14-17H,5-6H2,1H3,(H,18,19)
InChIKey
YRZVVDHUZVXLCS-UHFFFAOYSA-N
Compound name
4-hydroxy-2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

286.10526 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11254 162.9
[M+Na]+ 309.09448 166.6
[M-H]- 285.09798 159.4
[M+NH4]+ 304.13908 174.6
[M+K]+ 325.06842 165.4
[M+H-H2O]+ 269.10252 156.9
[M+HCOO]- 331.10346 176.1
[M+CH3COO]- 345.11911 191.6
[M+Na-2H]- 307.07993 160.3
[M]+ 286.10471 162.5
[M]- 286.10581 162.5
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.