CID 124202069

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

Structural Information

Molecular Formula
C18H26O12
SMILES
C1=C(C=C(C=C1O)O)CC(CCC(=O)OCOC2C(C(C(C(O2)C(O)O)O)O)O)O
InChI
InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2
InChIKey
NLJOFAILECLFIF-UHFFFAOYSA-N
Compound name
[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl 5-(3,5-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 195.8
[M+Na]+ 457.13165 199.2
[M+NH4]+ 452.17625 194.8
[M+K]+ 473.10559 202.4
[M-H]- 433.13515 191.7
[M+Na-2H]- 455.11710 190.8
[M]+ 434.14188 194.0
[M]- 434.14298 194.0
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.