CID 42608171

Acutifolane a

Structural Information

Molecular Formula
C16H22O3
SMILES
C[C@@H]1CC[C@@]2(C1(C(=O)C=C([C@H]2C)C=C)C(=O)OC)C
InChI
InChI=1S/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3/t10-,11-,15+,16?/m1/s1
InChIKey
XEJHIPPQYNXLCZ-PQTJLGCFSA-N
Compound name
methyl (3R,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 157.3
[M+Na]+ 285.14612 166.2
[M-H]- 261.14962 162.0
[M+NH4]+ 280.19072 181.6
[M+K]+ 301.12006 163.1
[M+H-H2O]+ 245.15416 154.0
[M+HCOO]- 307.15510 176.0
[M+CH3COO]- 321.17075 198.6
[M+Na-2H]- 283.13157 158.9
[M]+ 262.15635 158.8
[M]- 262.15745 158.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.