CID 131708294

Pseudolaratriene

Structural Information

Molecular Formula
C20H32
SMILES
CC1=CC[C@@]2(CC[C@H]([C@H]2CC1)/C(=C\CC=C(C)C)/C)C
InChI
InChI=1S/C20H32/c1-15(2)7-6-8-17(4)18-12-14-20(5)13-11-16(3)9-10-19(18)20/h7-8,11,18-19H,6,9-10,12-14H2,1-5H3/b17-8-/t18-,19+,20+/m0/s1
InChIKey
FUOLWDALQQTTKB-OHAZERQJSA-N
Compound name
(3R,3aR,8aS)-6,8a-dimethyl-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,3a,4,5,8-hexahydro-1H-azulene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 167.8
[M+Na]+ 295.239618 170.4
[M-H]- 271.243124 172.1
[M+NH4]+ 290.284223 187.8
[M+K]+ 311.213558 168.5
[M+H-H2O]+ 255.247660 163.4
[M+HCOO]- 317.248601 182.8
[M+CH3COO]- 331.264251 203.9
[M+Na-2H]- 293.225066 165.2
[M]+ 272.24985142 161.8
[M]- 272.25094858 161.8
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

No patent data available for this compound.