CID 73157208

3-methylellagic acid 8-rhamnoside

Structural Information

Molecular Formula
C21H18O12
SMILES
CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)O
InChI
InChI=1S/C21H18O12/c1-5-12(24)13(25)14(26)21(30-5)33-16-9(23)4-7-11-10-6(20(28)32-18(11)16)3-8(22)15(29-2)17(10)31-19(7)27/h3-5,12-14,21-26H,1-2H3
InChIKey
UNIJYMVRSKZTJI-UHFFFAOYSA-N
Compound name
6,13-dihydroxy-7-methoxy-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.07983 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08711 202.3
[M+Na]+ 485.06905 216.4
[M+NH4]+ 480.11365 205.7
[M+K]+ 501.04299 214.5
[M-H]- 461.07255 206.4
[M+Na-2H]- 483.05450 199.7
[M]+ 462.07928 205.4
[M]- 462.08038 205.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.