CID 14345589

4-(4-hydroxyphenyl)-2-butanone o-[2-galloyl-6-cinnamoylglucoside]

Structural Information

Molecular Formula
C32H32O12
SMILES
CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C32H32O12/c1-18(33)7-8-20-9-12-22(13-10-20)42-32-30(44-31(40)21-15-23(34)27(37)24(35)16-21)29(39)28(38)25(43-32)17-41-26(36)14-11-19-5-3-2-4-6-19/h2-6,9-16,25,28-30,32,34-35,37-39H,7-8,17H2,1H3/b14-11+
InChIKey
AHLBWJHZDLMJOJ-SDNWHVSQSA-N
Compound name
[4,5-dihydroxy-2-[4-(3-oxobutyl)phenoxy]-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.1894 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.19668 239.2
[M+Na]+ 631.17862 239.0
[M-H]- 607.18212 245.0
[M+NH4]+ 626.22322 235.0
[M+K]+ 647.15256 239.5
[M+H-H2O]+ 591.18666 227.2
[M+HCOO]- 653.18760 246.2
[M+CH3COO]- 667.20325 254.6
[M+Na-2H]- 629.16407 231.8
[M]+ 608.18885 241.7
[M]- 608.18995 241.7
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.