CID 49859620

(s)-beta-macrocarpene

Structural Information

Molecular Formula
C15H24
SMILES
CC1=CC[C@H](CC1)C2=CCCC(C2)(C)C
InChI
InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1
InChIKey
BKRLNEMLMVJATK-CYBMUJFWSA-N
Compound name
5,5-dimethyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]cyclohexene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

204.1878 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.19508 149.3
[M+Na]+ 227.17702 154.3
[M-H]- 203.18052 155.3
[M+NH4]+ 222.22162 170.5
[M+K]+ 243.15096 151.4
[M+H-H2O]+ 187.18506 143.0
[M+HCOO]- 249.18600 167.7
[M+CH3COO]- 263.20165 188.3
[M+Na-2H]- 225.16247 152.5
[M]+ 204.18725 144.0
[M]- 204.18835 144.0
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