CID 3009284

6-hydroxy-5,6-dehydrosugiol

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)O
InChI
InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1
InChIKey
XLUHSPYVUOVWRM-HXUWFJFHSA-N
Compound name
(4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

48
Patents

314.1882 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 174.5
[M+Na]+ 337.17742 187.0
[M+NH4]+ 332.22202 185.5
[M+K]+ 353.15136 176.7
[M-H]- 313.18092 176.7
[M+Na-2H]- 335.16287 179.7
[M]+ 314.18765 177.3
[M]- 314.18875 177.3
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