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

44
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 212.5
[M+Na]+ 495.34448 218.7
[M-H]- 471.34798 215.0
[M+NH4]+ 490.38908 236.0
[M+K]+ 511.31842 212.7
[M+H-H2O]+ 455.35252 202.3
[M+HCOO]- 517.35346 208.8
[M+CH3COO]- 531.36911 217.5
[M+Na-2H]- 493.32993 213.2
[M]+ 472.35471 206.8
[M]- 472.35581 206.8
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.