CID 124202063

5-(4'-hydroxyphenyl)-gamma-valerolactone-4'-o-glucuronide

Structural Information

Molecular Formula
C20H28O6
SMILES
CC1C(C(OC(C1C)OC2=CC=C(C=C2)CC3CCC(=O)O3)C(O)O)C
InChI
InChI=1S/C20H28O6/c1-11-12(2)18(19(22)23)26-20(13(11)3)25-15-6-4-14(5-7-15)10-16-8-9-17(21)24-16/h4-7,11-13,16,18-20,22-23H,8-10H2,1-3H3
InChIKey
DCVIOAHIQDCAHO-UHFFFAOYSA-N
Compound name
5-[[4-[6-(dihydroxymethyl)-3,4,5-trimethyloxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1886 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 187.3
[M+Na]+ 387.177818 191.6
[M-H]- 363.181324 195.4
[M+NH4]+ 382.222423 197.6
[M+K]+ 403.151758 190.8
[M+H-H2O]+ 347.185860 180.6
[M+HCOO]- 409.186801 200.0
[M+CH3COO]- 423.202451 213.6
[M+Na-2H]- 385.163266 183.2
[M]+ 364.18805142 187.1
[M]- 364.18914858 187.1
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.