CID 220337

Dtxsid40885494

Structural Information

Molecular Formula
C20H27N
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C#N)C
InChI
InChI=1S/C20H27N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1
InChIKey
KSODEYYYINEFHT-SLFFLAALSA-N
Compound name
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

281.21436 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.221636 171.7
[M+Na]+ 304.203578 181.7
[M-H]- 280.207084 175.9
[M+NH4]+ 299.248183 192.0
[M+K]+ 320.177518 171.9
[M+H-H2O]+ 264.211620 159.4
[M+HCOO]- 326.212561 183.0
[M+CH3COO]- 340.228211 181.1
[M+Na-2H]- 302.189026 174.5
[M]+ 281.21381142 163.7
[M]- 281.21490858 163.7
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

patents stripe