CID 131751620

Methyl 3,4,5-trimethoxycinnamate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester

Structural Information

Molecular Formula
C29H42O19
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)OC4C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C29H42O19/c1-40-12-6-11(7-13(41-2)25(12)42-3)4-5-17(32)47-29-24(39)26(48-28-22(37)19(34)15(9-31)45-28)20(35)16(46-29)10-43-27-23(38)21(36)18(33)14(8-30)44-27/h4-7,14-16,18-24,26-31,33-39H,8-10H2,1-3H3/b5-4+
InChIKey
PQBHLKVDBLIZKB-SNAWJCMRSA-N
Compound name
[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.23206 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.23934 250.7
[M+Na]+ 717.22128 251.4
[M-H]- 693.22478 247.0
[M+NH4]+ 712.26588 250.9
[M+K]+ 733.19522 251.8
[M+H-H2O]+ 677.22932 243.6
[M+HCOO]- 739.23026 252.5
[M+CH3COO]- 753.24591 256.2
[M+Na-2H]- 715.20673 271.4
[M]+ 694.23151 251.0
[M]- 694.23261 251.0
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.