CID 46882879

Galloylpaeoniflorin

Structural Information

Molecular Formula
C30H32O15
SMILES
C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
InChI
InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1
InChIKey
KLFIUQCKSSAFFU-ANNBSXMPSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3S,5S,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

123
Patents

632.17413 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.18141 235.2
[M+Na]+ 655.16335 236.6
[M-H]- 631.16685 233.2
[M+NH4]+ 650.20795 236.7
[M+K]+ 671.13729 240.0
[M+H-H2O]+ 615.17139 231.0
[M+HCOO]- 677.17233 238.6
[M+CH3COO]- 691.18798 242.5
[M+Na-2H]- 653.14880 247.7
[M]+ 632.17358 243.2
[M]- 632.17468 243.2
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