CID 21591457

Eremophilone

Structural Information

Molecular Formula
C15H22O
SMILES
C[C@H]1CCC=C2[C@@]1(C[C@@H](CC2=O)C(=C)C)C
InChI
InChI=1S/C15H22O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12H,1,5-6,8-9H2,2-4H3/t11-,12+,15+/m0/s1
InChIKey
BSUGIIZTULADOL-YWPYICTPSA-N
Compound name
(3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

228
Patents

218.16707 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.174346 150.2
[M+Na]+ 241.156288 156.5
[M-H]- 217.159794 154.1
[M+NH4]+ 236.200893 172.1
[M+K]+ 257.130228 153.2
[M+H-H2O]+ 201.164330 145.2
[M+HCOO]- 263.165271 166.4
[M+CH3COO]- 277.180921 192.5
[M+Na-2H]- 239.141736 152.4
[M]+ 218.16652142 146.1
[M]- 218.16761858 146.1
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