CID 443484

Taxa-4,11-diene

Structural Information

Molecular Formula
C20H32
SMILES
CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C
InChI
InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1
InChIKey
FRJSECSOXKQMOD-HQRMLTQVSA-N
Compound name
(1S,3S,8S)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-4,11-diene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

64
References

1572
Patents

272.2504 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 184.3
[M+Na]+ 295.239618 188.6
[M-H]- 271.243124 185.6
[M+NH4]+ 290.284223 194.5
[M+K]+ 311.213558 187.0
[M+H-H2O]+ 255.247660 179.7
[M+HCOO]- 317.248601 189.0
[M+CH3COO]- 331.264251 187.0
[M+Na-2H]- 293.225066 181.3
[M]+ 272.24985142 182.0
[M]- 272.25094858 182.0
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