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 187.3
[M+Na]+ 387.17782 191.6
[M-H]- 363.18132 195.4
[M+NH4]+ 382.22242 197.6
[M+K]+ 403.15176 190.8
[M+H-H2O]+ 347.18586 180.6
[M+HCOO]- 409.18680 200.0
[M+CH3COO]- 423.20245 213.6
[M+Na-2H]- 385.16327 183.2
[M]+ 364.18805 187.1
[M]- 364.18915 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.