CID 10140674

Steviolmonoside(1-)

Structural Information

Molecular Formula
C26H40O8
SMILES
C[C@@]12CCC[C@@](C1CC[C@]34C2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O
InChI
InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16?,17?,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
InChIKey
QSIDJGUAAUSPMG-JYUJVNTISA-N
Compound name
(1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2518
Patents

480.2723 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.27958 213.6
[M+Na]+ 503.26152 215.8
[M-H]- 479.26502 213.0
[M+NH4]+ 498.30612 228.8
[M+K]+ 519.23546 212.6
[M+H-H2O]+ 463.26956 209.1
[M+HCOO]- 525.27050 208.9
[M+CH3COO]- 539.28615 231.2
[M+Na-2H]- 501.24697 211.8
[M]+ 480.27175 206.9
[M]- 480.27285 206.9
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

No patent data available for this compound.