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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	326.232576	182.5
[M+Na]+	348.214518	187.9
[M-H]-	324.218024	187.9
[M+NH4]+	343.259123	191.3
[M+K]+	364.188458	185.2
[M+H-H2O]+	308.222560	174.8
[M+HCOO]-	370.223501	199.1
[M+CH3COO]-	384.239151	211.3
[M+Na-2H]-	346.199966	179.6
[M]+	325.22475142	189.5
[M]-	325.22584858	189.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.