CID 146000954

Soulieoside p

Structural Information

Molecular Formula
C39H60O12
SMILES
CC(=O)O[C@@H]1[C@@H]2[C@](OC[C@@]23CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3([C@@H]1OC(=O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)CCC(=O)C(C)(C)O
InChI
InChI=1S/C39H60O12/c1-20(40)49-29-30-35(7,13-11-25(43)34(5,6)46)48-19-39(30)16-15-38-18-37(38)14-12-26(51-32-28(45)27(44)22(42)17-47-32)33(3,4)23(37)9-10-24(38)36(39,8)31(29)50-21(2)41/h22-24,26-32,42,44-46H,9-19H2,1-8H3/t22-,23+,24+,26+,27+,28-,29-,30-,31-,32+,35+,36-,37-,38+,39+/m1/s1
InChIKey
UKQHNLYHIHVXSO-IHPIMLAOSA-N
Compound name
[(1S,4S,7S,8R,9R,10S,11S,12R,15R,17S,20R)-10-acetyloxy-7-(4-hydroxy-4-methyl-3-oxopentyl)-7,11,16,16-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxahexacyclo[10.9.0.01,20.04,8.04,11.015,20]henicosan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.40845 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.41573 253.8
[M+Na]+ 743.39767 258.6
[M-H]- 719.40117 254.2
[M+NH4]+ 738.44227 255.6
[M+K]+ 759.37161 251.9
[M+H-H2O]+ 703.40571 240.7
[M+HCOO]- 765.40665 257.2
[M+CH3COO]- 779.42230 276.6
[M+Na-2H]- 741.38312 270.5
[M]+ 720.40790 258.2
[M]- 720.40900 258.2
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

No patent data available for this compound.