CID 5466979

Nsc646185

Structural Information

Molecular Formula
C21H34O
SMILES
CC(=CCC/C(=C/CC/C(=C/C1CCC(=O)C1(C)C)/C)/C)C
InChI
InChI=1S/C21H34O/c1-16(2)9-7-10-17(3)11-8-12-18(4)15-19-13-14-20(22)21(19,5)6/h9,11,15,19H,7-8,10,12-14H2,1-6H3/b17-11+,18-15+
InChIKey
KVSORZUJEYCZRK-OVHYJKADSA-N
Compound name
2,2-dimethyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.26096 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.26824 179.7
[M+Na]+ 325.25018 183.5
[M-H]- 301.25368 181.8
[M+NH4]+ 320.29478 198.9
[M+K]+ 341.22412 178.8
[M+H-H2O]+ 285.25822 175.0
[M+HCOO]- 347.25916 196.1
[M+CH3COO]- 361.27481 209.2
[M+Na-2H]- 323.23563 173.9
[M]+ 302.26041 179.4
[M]- 302.26151 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.