CID 139585297

Aculene a cation

Structural Information

Molecular Formula
C19H25NO3
SMILES
CCC1=CC(=O)[C@@]2(C1=CC=C(C[C@@H]2OC(=O)[C@@H]3CCCN3)C)C
InChI
InChI=1S/C19H25NO3/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/h7-8,11,15,17,20H,4-6,9-10H2,1-3H3/t15-,17-,19-/m0/s1
InChIKey
LOOAMPJDSIVZQC-IEZWGBDMSA-N
Compound name
[(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-4,5-dihydroazulen-4-yl] (2S)-pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 176.0
[M+Na]+ 338.17266 181.4
[M-H]- 314.17616 182.2
[M+NH4]+ 333.21726 194.0
[M+K]+ 354.14660 179.7
[M+H-H2O]+ 298.18070 170.1
[M+HCOO]- 360.18164 192.2
[M+CH3COO]- 374.19729 205.1
[M+Na-2H]- 336.15811 173.1
[M]+ 315.18289 172.4
[M]- 315.18399 172.4
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.