CID 131753203

Peonidin 3-sambubioside 5-glucoside

Structural Information

Molecular Formula
C33H41O20
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H40O20/c1-46-17-4-11(2-3-14(17)38)29-18(49-33-30(26(43)23(40)20(9-35)52-33)53-32-27(44)24(41)21(10-36)51-32)7-13-15(47-29)5-12(37)6-16(13)48-31-28(45)25(42)22(39)19(8-34)50-31/h2-7,19-28,30-36,39-45H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1
InChIKey
SAYKPBCLCFGKFE-YHZZWPFKSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

757.2191 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.22638 260.8
[M+Na]+ 780.20832 266.2
[M-H]- 756.21182 257.7
[M+NH4]+ 775.25292 264.0
[M+K]+ 796.18226 267.1
[M+H-H2O]+ 740.21636 258.3
[M+HCOO]- 802.21730 265.2
[M+CH3COO]- 816.23295 268.5
[M+Na-2H]- 778.19377 284.8
[M]+ 757.21855 280.5
[M]- 757.21965 280.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe