CID 71577011

Marphenol d

Structural Information

Molecular Formula
C14H20O8
SMILES
COC1=CC(=CC(=C1OC)O)C(C(C(CO)CO)C(=O)O)O
InChI
InChI=1S/C14H20O8/c1-21-10-4-7(3-9(17)13(10)22-2)12(18)11(14(19)20)8(5-15)6-16/h3-4,8,11-12,15-18H,5-6H2,1-2H3,(H,19,20)
InChIKey
SZHZWKIXPSFFMZ-UHFFFAOYSA-N
Compound name
4-hydroxy-2-[hydroxy-(3-hydroxy-4,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

316.1158 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12308 168.8
[M+Na]+ 339.10502 172.8
[M-H]- 315.10852 165.5
[M+NH4]+ 334.14962 179.5
[M+K]+ 355.07896 172.2
[M+H-H2O]+ 299.11306 162.6
[M+HCOO]- 361.11400 181.8
[M+CH3COO]- 375.12965 198.3
[M+Na-2H]- 337.09047 165.3
[M]+ 316.11525 170.6
[M]- 316.11635 170.6
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

No patent data available for this compound.