CID 21631107

Benzoyloxypaeoniflorin

Structural Information

Molecular Formula
C30H32O13
SMILES
C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O
InChI
InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
InChIKey
VIWQCBZFJFSCLC-HRCYFWENSA-N
Compound name
[(1R,2S,3R,5R,6R,8S)-3-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

168
Patents

600.18427 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.19155 231.8
[M+Na]+ 623.17349 233.2
[M-H]- 599.17699 229.9
[M+NH4]+ 618.21809 233.3
[M+K]+ 639.14743 236.3
[M+H-H2O]+ 583.18153 226.5
[M+HCOO]- 645.18247 235.3
[M+CH3COO]- 659.19812 239.2
[M+Na-2H]- 621.15894 243.8
[M]+ 600.18372 240.4
[M]- 600.18482 240.4
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