CID 21594261

Saikogenin f

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)CO)O
InChI
InChI=1S/C30H48O4/c1-24(2)13-14-29-18-34-30(21(29)15-24)12-8-20-25(3)10-9-22(32)26(4,17-31)19(25)7-11-27(20,5)28(30,6)16-23(29)33/h8,12,19-23,31-33H,7,9-11,13-18H2,1-6H3/t19-,20-,21-,22+,23+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKey
IUBQSOTVBGNWDI-CUMBFETHSA-N
Compound name
(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

34
Patents

472.35526 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 208.8
[M+Na]+ 495.34448 214.4
[M+NH4]+ 490.38908 225.6
[M+K]+ 511.31842 198.6
[M-H]- 471.34798 211.9
[M+Na-2H]- 493.32993 213.1
[M]+ 472.35471 211.5
[M]- 472.35581 211.5
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