CID 14656689

Alliogenin

Structural Information

Molecular Formula
C27H44O6
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]4C[C@H]([C@@]6([C@@]5(C[C@H]([C@@H](C6)O)O)C)O)O)C)C)OC1
InChI
InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-/m1/s1
InChIKey
JASYOPOIUHUBJK-XLYQSDPOSA-N
Compound name
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,18,19-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

464.31378 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 213.0
[M+Na]+ 487.30300 217.6
[M-H]- 463.30650 215.5
[M+NH4]+ 482.34760 231.7
[M+K]+ 503.27694 212.6
[M+H-H2O]+ 447.31104 208.5
[M+HCOO]- 509.31198 207.8
[M+CH3COO]- 523.32763 217.7
[M+Na-2H]- 485.28845 209.2
[M]+ 464.31323 205.0
[M]- 464.31433 205.0
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