CID 139588311

Aculene b

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]+ 318.206376 177.2
[M+Na]+ 340.188318 181.6
[M-H]- 316.191824 183.0
[M+NH4]+ 335.232923 195.0
[M+K]+ 356.162258 179.9
[M+H-H2O]+ 300.196360 171.2
[M+HCOO]- 362.197301 192.0
[M+CH3COO]- 376.212951 205.5
[M+Na-2H]- 338.173766 173.4
[M]+ 317.19855142 172.2
[M]- 317.19964858 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.