CID 11471283

Ent-cassa-12,15-diene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CCCC3(C)C)C
InChI
InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1
InChIKey
JQPDOKGAOXSRJD-SVEODPQUSA-N
Compound name
(1S,4aR,4bS,8aR,10aR)-2-ethenyl-1,4b,8,8-tetramethyl-1,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

17
Patents

272.2504 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 168.3
[M+Na]+ 295.239618 173.6
[M-H]- 271.243124 172.1
[M+NH4]+ 290.284223 191.0
[M+K]+ 311.213558 168.4
[M+H-H2O]+ 255.247660 161.7
[M+HCOO]- 317.248601 180.0
[M+CH3COO]- 331.264251 204.7
[M+Na-2H]- 293.225066 169.8
[M]+ 272.24985142 161.9
[M]- 272.25094858 161.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe