CID 135397979

Isoelisabethatriene

Structural Information

Molecular Formula
C20H32
SMILES
C[C@@H]1CC[C@H](C2=C1CCC(=C2)C)[C@H](C)CCC=C(C)C
InChI
InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-17,19H,6,8-12H2,1-5H3/t16-,17-,19+/m1/s1
InChIKey
UICVRWIQUTTXLD-LMMKCTJWSA-N
Compound name
(1S,4R)-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6-hexahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

272.2504 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.257676 170.8
[M+Na]+ 295.239618 174.4
[M-H]- 271.243124 173.7
[M+NH4]+ 290.284223 188.6
[M+K]+ 311.213558 170.0
[M+H-H2O]+ 255.247660 164.3
[M+HCOO]- 317.248601 185.3
[M+CH3COO]- 331.264251 206.6
[M+Na-2H]- 293.225066 168.7
[M]+ 272.24985142 168.0
[M]- 272.25094858 168.0
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