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
2
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]+ 365.19588 186.6
[M+Na]+ 387.17782 196.1
[M+NH4]+ 382.22242 192.0
[M+K]+ 403.15176 194.4
[M-H]- 363.18132 191.9
[M+Na-2H]- 385.16327 187.8
[M]+ 364.18805 189.1
[M]- 364.18915 189.1
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.