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

literature stripe

Patent stripe

patents stripe