CID 92095

Sarsasapogenin

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+/m0/s1
InChIKey
GMBQZIIUCVWOCD-WWASVFFGSA-N
Compound name
(1R,2S,4S,5'S,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

6957
Patents

416.32904 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 205.7
[M+Na]+ 439.31826 208.9
[M-H]- 415.32176 211.2
[M+NH4]+ 434.36286 225.9
[M+K]+ 455.29220 203.3
[M+H-H2O]+ 399.32630 198.4
[M+HCOO]- 461.32724 204.7
[M+CH3COO]- 475.34289 211.4
[M+Na-2H]- 437.30371 200.0
[M]+ 416.32849 195.7
[M]- 416.32959 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.