CID 461839

9y0x3i7jhw

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]+ 275.164176 163.8
[M+Na]+ 297.146118 169.9
[M-H]- 273.149624 166.8
[M+NH4]+ 292.190723 185.2
[M+K]+ 313.120058 166.1
[M+H-H2O]+ 257.154160 158.0
[M+HCOO]- 319.155101 176.2
[M+CH3COO]- 333.170751 198.1
[M+Na-2H]- 295.131566 167.6
[M]+ 274.15635142 159.1
[M]- 274.15744858 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.