CID 11300005

4-butyl-alpha-agarofuran

Structural Information

Molecular Formula
C18H30O
SMILES
CCCCC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C
InChI
InChI=1S/C18H30O/c1-5-6-8-14-9-7-11-17(4)12-10-15-13-18(14,17)19-16(15,2)3/h9,15H,5-8,10-13H2,1-4H3/t15-,17+,18+/m1/s1
InChIKey
RMGSYWBFOGEHLE-NJAFHUGGSA-N
Compound name
(1R,6S,9R)-2-butyl-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

15
Patents

262.22968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.23696 165.0
[M+Na]+ 285.21890 175.3
[M+NH4]+ 280.26350 179.4
[M+K]+ 301.19284 163.6
[M-H]- 261.22240 168.9
[M+Na-2H]- 283.20435 170.5
[M]+ 262.22913 168.2
[M]- 262.23023 168.2
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