CID 124202071

4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-o-methyl-o-glucuronide

Structural Information

Molecular Formula
C18H26O12
SMILES
C1=CC(=C(C=C1CC(CCC(=O)OCOC2C(C(C(C(O2)C(O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2
InChIKey
KRZPFELARLSRKT-UHFFFAOYSA-N
Compound name
[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

434.14243 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14971 193.3
[M+Na]+ 457.13165 193.9
[M-H]- 433.13515 189.4
[M+NH4]+ 452.17625 195.3
[M+K]+ 473.10559 195.0
[M+H-H2O]+ 417.13969 185.5
[M+HCOO]- 479.14063 198.0
[M+CH3COO]- 493.15628 215.9
[M+Na-2H]- 455.11710 187.7
[M]+ 434.14188 193.0
[M]- 434.14298 193.0
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

No patent data available for this compound.