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

literature stripe

Patent stripe

patents stripe