CID 91439

Smilagenin

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
InChI
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey
GMBQZIIUCVWOCD-UQHLGXRBSA-N
Compound name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

234
References

7008
Patents

416.32904 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.336316 205.7
[M+Na]+ 439.318258 208.9
[M-H]- 415.321764 211.2
[M+NH4]+ 434.362863 225.9
[M+K]+ 455.292198 203.3
[M+H-H2O]+ 399.326300 198.4
[M+HCOO]- 461.327241 204.7
[M+CH3COO]- 475.342891 211.4
[M+Na-2H]- 437.303706 200.0
[M]+ 416.32849142 195.7
[M]- 416.32958858 195.7
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.