CID 12311059

Ent-isokaurene

Structural Information

Molecular Formula
C20H32
SMILES
CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCCC4(C)C)C
InChI
InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1
InChIKey
DQUHDYWUEKWRLN-HPUSYDDDSA-N
Compound name
(1S,4R,9R,10S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
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 170.5
[M+Na]+ 295.239618 176.2
[M-H]- 271.243124 174.4
[M+NH4]+ 290.284223 197.7
[M+K]+ 311.213558 170.2
[M+H-H2O]+ 255.247660 163.4
[M+HCOO]- 317.248601 181.0
[M+CH3COO]- 331.264251 180.4
[M+Na-2H]- 293.225066 172.5
[M]+ 272.24985142 164.5
[M]- 272.25094858 164.5
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