CID 451588

N-((2r-cis)-epoxydodecenoyl)-l-proline methyl ester

Structural Information

Molecular Formula
C18H31NO4
SMILES
CCCCCCCCC[C@@H]1[C@@H](O1)C(=O)N2CCC[C@H]2C(=O)OC
InChI
InChI=1S/C18H31NO4/c1-3-4-5-6-7-8-9-12-15-16(23-15)17(20)19-13-10-11-14(19)18(21)22-2/h14-16H,3-13H2,1-2H3/t14-,15+,16+/m0/s1
InChIKey
YPUIRIMNIUMKHL-ARFHVFGLSA-N
Compound name
methyl (2S)-1-[(2R,3R)-3-nonyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.2253 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23258 182.5
[M+Na]+ 348.21452 187.9
[M-H]- 324.21802 187.9
[M+NH4]+ 343.25912 191.3
[M+K]+ 364.18846 185.2
[M+H-H2O]+ 308.22256 174.8
[M+HCOO]- 370.22350 199.1
[M+CH3COO]- 384.23915 211.3
[M+Na-2H]- 346.19997 179.6
[M]+ 325.22475 189.5
[M]- 325.22585 189.5
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.