CID 14345587

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

Structural Information

Molecular Formula
C32H32O13
SMILES
CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C32H32O13/c1-17(33)2-3-18-6-11-22(12-7-18)43-32-30(45-31(41)20-14-23(35)27(38)24(36)15-20)29(40)28(39)25(44-32)16-42-26(37)13-8-19-4-9-21(34)10-5-19/h4-15,25,28-30,32,34-36,38-40H,2-3,16H2,1H3/b13-8+
InChIKey
QIEOAEKNEKYVTH-MDWZMJQESA-N
Compound name
[4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.18427 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.19155 241.1
[M+Na]+ 647.17349 240.7
[M-H]- 623.17699 245.9
[M+NH4]+ 642.21809 235.7
[M+K]+ 663.14743 242.0
[M+H-H2O]+ 607.18153 229.2
[M+HCOO]- 669.18247 246.7
[M+CH3COO]- 683.19812 257.3
[M+Na-2H]- 645.15894 233.1
[M]+ 624.18372 243.8
[M]- 624.18482 243.8
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.