CID 139585297

Aculene a

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]+ 316.190716 176.0
[M+Na]+ 338.172658 181.4
[M-H]- 314.176164 182.2
[M+NH4]+ 333.217263 194.0
[M+K]+ 354.146598 179.7
[M+H-H2O]+ 298.180700 170.1
[M+HCOO]- 360.181641 192.2
[M+CH3COO]- 374.197291 205.1
[M+Na-2H]- 336.158106 173.1
[M]+ 315.18289142 172.4
[M]- 315.18398858 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.