CID 131751154

2-o-caffeoylarbutin

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+
InChIKey
SAHZOJQMDIDFST-KRXBUXKQSA-N
Compound name
[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

434.1213 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 197.3
[M+Na]+ 457.11052 201.1
[M-H]- 433.11402 200.0
[M+NH4]+ 452.15512 200.9
[M+K]+ 473.08446 199.4
[M+H-H2O]+ 417.11856 188.3
[M+HCOO]- 479.11950 207.1
[M+CH3COO]- 493.13515 217.7
[M+Na-2H]- 455.09597 194.5
[M]+ 434.12075 196.9
[M]- 434.12185 196.9
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