CID 131751608

Cis-ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester

Structural Information

Molecular Formula
C27H38O18
SMILES
COC1=C(C=CC(=C1)/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)O
InChI
InChI=1S/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3/b5-3-
InChIKey
LUBIAXCXQXWFFZ-HYXAFXHYSA-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] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.2058 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.21308 240.3
[M+Na]+ 673.19502 240.9
[M+NH4]+ 668.23962 240.2
[M+K]+ 689.16896 245.2
[M-H]- 649.19852 233.3
[M+Na-2H]- 671.18047 256.7
[M]+ 650.20525 238.3
[M]- 650.20635 238.3
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.