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 177.2
[M+Na]+ 340.18832 181.6
[M-H]- 316.19182 183.0
[M+NH4]+ 335.23292 195.0
[M+K]+ 356.16226 179.9
[M+H-H2O]+ 300.19636 171.2
[M+HCOO]- 362.19730 192.0
[M+CH3COO]- 376.21295 205.5
[M+Na-2H]- 338.17377 173.4
[M]+ 317.19855 172.2
[M]- 317.19965 172.2
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.