CID 92284

Schembl1446452

Structural Information

Molecular Formula
C21H32O
SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC)C)C
InChI
InChI=1S/C21H32O/c1-17(9-7-10-18(2)14-16-22-6)12-13-20-19(3)11-8-15-21(20,4)5/h7,9-10,12-14H,8,11,15-16H2,1-6H3
InChIKey
XWULCDOSZPRLEQ-UHFFFAOYSA-N
Compound name
2-(9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

300.24533 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.252606 176.6
[M+Na]+ 323.234548 180.7
[M-H]- 299.238054 178.8
[M+NH4]+ 318.279153 194.3
[M+K]+ 339.208488 175.8
[M+H-H2O]+ 283.242590 171.1
[M+HCOO]- 345.243531 193.4
[M+CH3COO]- 359.259181 207.7
[M+Na-2H]- 321.219996 174.1
[M]+ 300.24478142 176.2
[M]- 300.24587858 176.2
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