CID 129909218

(1s,4r,10ar)-1,4,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2h-phenanthrene-1-carboxylic acid

Structural Information

Molecular Formula
C18H24O2
SMILES
C[C@@H]1CC[C@]([C@H]2C1C3=C(CC2)C=CC(=C3)C)(C)C(=O)O
InChI
InChI=1S/C18H24O2/c1-11-4-5-13-6-7-15-16(14(13)10-11)12(2)8-9-18(15,3)17(19)20/h4-5,10,12,15-16H,6-9H2,1-3H3,(H,19,20)/t12-,15-,16?,18+/m1/s1
InChIKey
ZNSCWHFSNJANBK-RZTWCWOASA-N
Compound name
(1S,4R,10aR)-1,4,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.17764 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.18492 164.5
[M+Na]+ 295.16686 170.9
[M-H]- 271.17036 167.8
[M+NH4]+ 290.21146 184.5
[M+K]+ 311.14080 166.5
[M+H-H2O]+ 255.17490 158.4
[M+HCOO]- 317.17584 177.7
[M+CH3COO]- 331.19149 200.8
[M+Na-2H]- 293.15231 166.8
[M]+ 272.17709 160.7
[M]- 272.17819 160.7
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.