CID 94162

Sugiol

Structural Information

Molecular Formula
C20H28O2
SMILES
CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O
InChI
InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1
InChIKey
IPEHJNRNYPOFII-AZUAARDMSA-N
Compound name
(4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

294
Patents

300.20892 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 173.2
[M+Na]+ 323.19814 185.4
[M+NH4]+ 318.24274 185.1
[M+K]+ 339.17208 174.2
[M-H]- 299.20164 176.2
[M+Na-2H]- 321.18359 178.6
[M]+ 300.20837 176.2
[M]- 300.20947 176.2
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