CID 131751480

Trans-caffeic acid [apiosyl-(1->6)-glucosyl] ester

Structural Information

Molecular Formula
C20H26O13
SMILES
C1C(C(C(O1)OCC2C(C(C(C(O2)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O
InChI
InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+
InChIKey
LULOGYYPGZOKQW-DUXPYHPUSA-N
Compound name
[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.13733 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.14461 201.6
[M+Na]+ 497.12655 203.7
[M-H]- 473.13005 202.2
[M+NH4]+ 492.17115 204.7
[M+K]+ 513.10049 204.7
[M+H-H2O]+ 457.13459 195.9
[M+HCOO]- 519.13553 206.0
[M+CH3COO]- 533.15118 221.7
[M+Na-2H]- 495.11200 198.1
[M]+ 474.13678 201.9
[M]- 474.13788 201.9
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.