CID 461839

33169-07-2

Structural Information

Molecular Formula
C17H22O3
SMILES
C[C@]12CCC[C@]([C@@H]1CC=C3C2=CC(=O)CC3)(C)C(=O)O
InChI
InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h5,10,14H,3-4,6-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1
InChIKey
GGTHDIPRPUXPMX-OIISXLGYSA-N
Compound name
(1S,4aS,10aR)-1,4a-dimethyl-6-oxo-3,4,7,8,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1569 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 163.8
[M+Na]+ 297.14612 169.9
[M-H]- 273.14962 166.8
[M+NH4]+ 292.19072 185.2
[M+K]+ 313.12006 166.1
[M+H-H2O]+ 257.15416 158.0
[M+HCOO]- 319.15510 176.2
[M+CH3COO]- 333.17075 198.1
[M+Na-2H]- 295.13157 167.6
[M]+ 274.15635 159.1
[M]- 274.15745 159.1
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.