CID 145865012

Pelargonidin-3,5-diglucoside-5-o-p-coumaroylglucoside

Structural Information

Molecular Formula
C36H36O17
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C=C4C3=CC(=C(O4)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)36(52-25)51-24-13-21-22(49-34(24)17-4-8-19(39)9-5-17)11-20(40)12-23(21)50-35-33(47)31(45)29(43)26(53-35)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-39,42-47H,14-15H2/b10-3+/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1
InChIKey
TXMPYCJPNIUFMG-WAHUZANYSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)-7-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.19525 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.202526 260.1
[M+Na]+ 763.184468 264.5
[M-H]- 739.187974 258.0
[M+NH4]+ 758.229073 262.2
[M+K]+ 779.158408 258.7
[M+H-H2O]+ 723.192510 250.8
[M+HCOO]- 785.193451 263.6
[M+CH3COO]- 799.209101 267.0
[M+Na-2H]- 761.169916 283.4
[M]+ 740.19470142 275.0
[M]- 740.19579858 275.0
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.