CID 139588311

Aculene b cation

Structural Information

Molecular Formula
C19H27NO3
SMILES
CCC1=CC(=O)[C@@]2([C@@H]1CC=C(C[C@@H]2OC(=O)[C@@H]3CCCN3)C)C
InChI
InChI=1S/C19H27NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/t14-,15+,17+,19+/m1/s1
InChIKey
DLPUOZGNMZKXKB-YEWFCNIMSA-N
Compound name
[(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl] (2S)-pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 175.0
[M+Na]+ 340.18832 181.3
[M+NH4]+ 335.23292 182.2
[M+K]+ 356.16226 179.1
[M-H]- 316.19182 175.7
[M+Na-2H]- 338.17377 177.2
[M]+ 317.19855 175.9
[M]- 317.19965 175.9
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

No patent data available for this compound.