CID 15602222

11,20-dihydroxyferruginol

Structural Information

Molecular Formula
C20H30O3
SMILES
CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O)O
InChI
InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10,12,15,21-23H,5-9,11H2,1-4H3/t15-,20+/m0/s1
InChIKey
ZBPGOZPDUZTLRB-MGPUTAFESA-N
Compound name
(4bR,8aS)-4b-(hydroxymethyl)-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

318.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 178.2
[M+Na]+ 341.208698 184.5
[M-H]- 317.212204 179.0
[M+NH4]+ 336.253303 197.3
[M+K]+ 357.182638 179.7
[M+H-H2O]+ 301.216740 173.1
[M+HCOO]- 363.217681 187.5
[M+CH3COO]- 377.233331 206.0
[M+Na-2H]- 339.194146 179.4
[M]+ 318.21893142 174.7
[M]- 318.22002858 174.7
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