CID 510092

(1r,4ar,7r)-1,4a,7-trimethyl-7-vinyl-3,4,6,8,8a,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@@]12CCC[C@@](C1CCC3C2=CC[C@@](C3)(C)C=C)(C)C(=O)O
InChI
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14?,16?,18-,19+,20-/m1/s1
InChIKey
TVHDZSRRHQKNEZ-IAJRKJRPSA-N
Compound name
(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

173
Patents

302.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 174.4
[M+Na]+ 325.21380 179.5
[M-H]- 301.21730 176.8
[M+NH4]+ 320.25840 196.6
[M+K]+ 341.18774 174.7
[M+H-H2O]+ 285.22184 168.7
[M+HCOO]- 347.22278 184.1
[M+CH3COO]- 361.23843 205.1
[M+Na-2H]- 323.19925 176.6
[M]+ 302.22403 168.2
[M]- 302.22513 168.2
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.