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 242.2
[M+Na]+ 673.19502 242.7
[M-H]- 649.19852 237.9
[M+NH4]+ 668.23962 242.3
[M+K]+ 689.16896 244.5
[M+H-H2O]+ 633.20306 234.5
[M+HCOO]- 695.20400 244.0
[M+CH3COO]- 709.21965 247.9
[M+Na-2H]- 671.18047 262.5
[M]+ 650.20525 242.4
[M]- 650.20635 242.4
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.