CID 135873697

Malvidin 3-glucoside-4-vinylphenol

Structural Information

Molecular Formula
C31H28O13
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4O2)OC(=C3)C5=CC=C(C=C5)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O
InChI
InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11,23,26-28,31-33,35-38H,12H2,1-2H3/t23?,26-,27+,28?,31+/m1/s1
InChIKey
IIRCLVLDFBBWNG-FWXOTTMISA-N
Compound name
3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.153 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.160276 240.0
[M+Na]+ 631.142218 246.5
[M-H]- 607.145724 237.7
[M+NH4]+ 626.186823 242.9
[M+K]+ 647.116158 239.8
[M+H-H2O]+ 591.150260 232.2
[M+HCOO]- 653.151201 244.8
[M+CH3COO]- 667.166851 248.7
[M+Na-2H]- 629.127666 261.5
[M]+ 608.15245142 258.1
[M]- 608.15354858 258.1
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.