CID 12991809

11,20-dihydroxysugiol

Structural Information

Molecular Formula
C20H28O4
SMILES
CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)CO)O)O
InChI
InChI=1S/C20H28O4/c1-11(2)12-8-13-14(22)9-15-19(3,4)6-5-7-20(15,10-21)16(13)18(24)17(12)23/h8,11,15,21,23-24H,5-7,9-10H2,1-4H3/t15-,20+/m0/s1
InChIKey
PUXJVXOVZKVJTD-MGPUTAFESA-N
Compound name
(4aR,10aS)-5,6-dihydroxy-4a-(hydroxymethyl)-1,1-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

332.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 178.8
[M+Na]+ 355.18798 189.3
[M+NH4]+ 350.23258 188.8
[M+K]+ 371.16192 180.0
[M-H]- 331.19148 179.8
[M+Na-2H]- 353.17343 182.1
[M]+ 332.19821 180.8
[M]- 332.19931 180.8
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