CID 131752297

Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside

Structural Information

Molecular Formula
C38H41O17
SMILES
CC1[C@H]([C@@H](C(O[C@H]1OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)OC)O)CO)O)O
InChI
InChI=1S/C38H40O17/c1-17-31(44)32(45)28(15-39)54-37(17)52-25-13-21(41)12-24-22(25)14-27(36(51-24)19-6-9-23(42)26(11-19)49-2)53-38-35(48)34(47)33(46)29(55-38)16-50-30(43)10-5-18-3-7-20(40)8-4-18/h3-14,17,28-29,31-35,37-39,44-48H,15-16H2,1-2H3,(H2-,40,41,42,43)/p+1/t17?,28?,29-,31-,32-,33-,34+,35-,37-,38-/m1/s1
InChIKey
UYFNRLODXGXIBD-VEMHFVEPSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

769.2344 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.24168 260.9
[M+Na]+ 792.22362 262.5
[M+NH4]+ 787.26822 262.0
[M+K]+ 808.19756 267.9
[M-H]- 768.22712 256.3
[M+Na-2H]- 790.20907 282.4
[M]+ 769.23385 260.4
[M]- 769.23495 260.4
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

patents stripe