CID 78297419

6-hydroxy-5,6-dehydrosugiol

Structural Information

Molecular Formula
C20H26O3
SMILES
CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3C2(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
InChIKey
XLUHSPYVUOVWRM-UHFFFAOYSA-N
Compound name
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
2
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 173.5
[M+Na]+ 337.17742 182.4
[M-H]- 313.18092 176.5
[M+NH4]+ 332.22202 193.8
[M+K]+ 353.15136 177.8
[M+H-H2O]+ 297.18546 168.3
[M+HCOO]- 359.18640 186.1
[M+CH3COO]- 373.20205 208.5
[M+Na-2H]- 335.16287 175.6
[M]+ 314.18765 173.0
[M]- 314.18875 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.