CID 18632633

Sodium caproyl proline

Structural Information

Molecular Formula

C₁₅H₂₇NO₃

SMILES

CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O

InChI

InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19/h13H,2-12H2,1H3,(H,18,19)/t13-/m0/s1

InChIKey

XJCKRPACPPFSJT-ZDUSSCGKSA-N

Compound name

(2S)-1-decanoylpyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 154
Patents: 269.1991 Da
Monoisotopic Mass: 4.2
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]+	270.206376	169.6
[M+Na]+	292.188318	172.7
[M-H]-	268.191824	168.9
[M+NH4]+	287.232923	185.6
[M+K]+	308.162258	170.3
[M+H-H2O]+	252.196360	162.6
[M+HCOO]-	314.197301	186.2
[M+CH3COO]-	328.212951	196.7
[M+Na-2H]-	290.173766	166.7
[M]+	269.19855142	170.1
[M]-	269.19964858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe