CID 10403490

11-hydroxy-sugiol

Structural Information

Molecular Formula
C20H28O3
SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O
InChI
InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1
InChIKey
GDLRDIDXYBIPFY-YWZLYKJASA-N
Compound name
(4aS,10aS)-5,6-dihydroxy-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

8
References

11
Patents

316.20386 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 175.7
[M+Na]+ 339.19308 187.3
[M+NH4]+ 334.23768 186.7
[M+K]+ 355.16702 177.2
[M-H]- 315.19658 177.7
[M+Na-2H]- 337.17853 180.0
[M]+ 316.20331 178.3
[M]- 316.20441 178.3
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