CID 73746308

3-methylellagic acid 8-(4-acetylrhamnoside)

Structural Information

Molecular Formula
C23H20O13
SMILES
CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)O)OC(=O)C
InChI
InChI=1S/C23H20O13/c1-6-16(33-7(2)24)14(27)15(28)23(32-6)36-18-11(26)5-9-13-12-8(22(30)35-20(13)18)4-10(25)17(31-3)19(12)34-21(9)29/h4-6,14-16,23,25-28H,1-3H3
InChIKey
BQACUXSQZVEJCN-UHFFFAOYSA-N
Compound name
[6-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.0904 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.09768 210.8
[M+Na]+ 527.07962 224.1
[M+NH4]+ 522.12422 213.2
[M+K]+ 543.05356 222.9
[M-H]- 503.08312 214.4
[M+Na-2H]- 525.06507 207.7
[M]+ 504.08985 213.5
[M]- 504.09095 213.5
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.