CID 53474706

Antrocin

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1(CCCC23C1CCC(=C)C2COC3=O)C
InChI
InChI=1S/C15H22O2/c1-10-5-6-12-14(2,3)7-4-8-15(12)11(10)9-17-13(15)16/h11-12H,1,4-9H2,2-3H3
InChIKey
SDYJYMBMSYYZIC-UHFFFAOYSA-N
Compound name
7,7-dimethyl-4-methylidene-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

242
Patents

234.16199 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 153.5
[M+Na]+ 257.15121 160.1
[M-H]- 233.15471 159.3
[M+NH4]+ 252.19581 177.6
[M+K]+ 273.12515 157.4
[M+H-H2O]+ 217.15925 148.7
[M+HCOO]- 279.16019 167.8
[M+CH3COO]- 293.17584 191.7
[M+Na-2H]- 255.13666 156.6
[M]+ 234.16144 148.9
[M]- 234.16254 148.9
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