CID 13743810

4-epi-alpha-acoradiene

Structural Information

Molecular Formula
C15H24
SMILES
C[C@@H]1CC[C@@H]([C@]12CCC(=CC2)C)C(=C)C
InChI
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14-,15-/m1/s1
InChIKey
DVBSKQAFCDJNSL-RBSFLKMASA-N
Compound name
(1R,4R,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

204.1878 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 150.6
[M+Na]+ 227.17702 156.2
[M-H]- 203.18052 155.7
[M+NH4]+ 222.22162 174.1
[M+K]+ 243.15096 152.8
[M+H-H2O]+ 187.18506 145.5
[M+HCOO]- 249.18600 168.8
[M+CH3COO]- 263.20165 188.6
[M+Na-2H]- 225.16247 150.7
[M]+ 204.18725 145.4
[M]- 204.18835 145.4
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