CID 14542705

6-o-acetylarbutin

Structural Information

Molecular Formula
C14H18O8
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)O)O)O)O
InChI
InChI=1S/C14H18O8/c1-7(15)20-6-10-11(17)12(18)13(19)14(22-10)21-9-4-2-8(16)3-5-9/h2-5,10-14,16-19H,6H2,1H3
InChIKey
XABUTYXAHYMCDK-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

66
Patents

314.10016 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 167.2
[M+Na]+ 337.08938 172.7
[M-H]- 313.09288 169.4
[M+NH4]+ 332.13398 177.7
[M+K]+ 353.06332 172.3
[M+H-H2O]+ 297.09742 160.3
[M+HCOO]- 359.09836 180.9
[M+CH3COO]- 373.11401 197.2
[M+Na-2H]- 335.07483 167.4
[M]+ 314.09961 167.7
[M]- 314.10071 167.7
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

patents stripe