CID 220337

Dehydroabietylnitrile

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 169.9
[M+Na]+ 304.20358 182.0
[M+NH4]+ 299.24818 179.0
[M+K]+ 320.17752 167.1
[M-H]- 280.20708 166.6
[M+Na-2H]- 302.18903 174.1
[M]+ 281.21381 170.3
[M]- 281.21491 170.3
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