CID 24883438

Terpentetriene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@H]1CC[C@]2([C@H]([C@]1(C)CCC(=C)C=C)CCC=C2C)C
InChI
InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1
InChIKey
DTIVNEHSCKVQIB-IYWMVGAKSA-N
Compound name
(3R,4R,4aS,8aS)-3,4,8,8a-tetramethyl-4-(3-methylidenepent-4-enyl)-1,2,3,4a,5,6-hexahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

10
Patents

272.2504 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 167.4
[M+Na]+ 295.239618 172.6
[M-H]- 271.243124 170.7
[M+NH4]+ 290.284223 189.2
[M+K]+ 311.213558 167.8
[M+H-H2O]+ 255.247660 162.2
[M+HCOO]- 317.248601 181.7
[M+CH3COO]- 331.264251 205.2
[M+Na-2H]- 293.225066 168.0
[M]+ 272.24985142 163.9
[M]- 272.25094858 163.9
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