CID 6481824

Sageone

Structural Information

Molecular Formula
C19H24O3
SMILES
CC(C)C1=C(C(=C2C(=C1)CCC3=C2C(=O)CCC3(C)C)O)O
InChI
InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
InChIKey
NPQAMUFQEFLLCY-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

78
Patents

300.17255 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 170.2
[M+Na]+ 323.16177 178.4
[M-H]- 299.16527 173.1
[M+NH4]+ 318.20637 189.0
[M+K]+ 339.13571 173.7
[M+H-H2O]+ 283.16981 164.7
[M+HCOO]- 345.17075 183.1
[M+CH3COO]- 359.18640 205.9
[M+Na-2H]- 321.14722 171.6
[M]+ 300.17200 168.9
[M]- 300.17310 168.9
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