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

17
Patents

281.21436 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.22164 171.7
[M+Na]+ 304.20358 181.7
[M-H]- 280.20708 175.9
[M+NH4]+ 299.24818 192.0
[M+K]+ 320.17752 171.9
[M+H-H2O]+ 264.21162 159.4
[M+HCOO]- 326.21256 183.0
[M+CH3COO]- 340.22821 181.1
[M+Na-2H]- 302.18903 174.5
[M]+ 281.21381 163.7
[M]- 281.21491 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