CID 15384561

59441-32-6

Structural Information

Molecular Formula

C₂₁H₃₉NO₃

SMILES

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

InChI

InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)/t19-/m0/s1

InChIKey

XOAIXMQPJQVGRV-IBGZPJMESA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1277
Patents: 353.293 Da
Monoisotopic Mass: 7.4
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]+	354.30028	196.4
[M+Na]+	376.28222	196.9
[M-H]-	352.28572	194.5
[M+NH4]+	371.32682	208.8
[M+K]+	392.25616	193.0
[M+H-H2O]+	336.29026	188.2
[M+HCOO]-	398.29120	210.9
[M+CH3COO]-	412.30685	214.5
[M+Na-2H]-	374.26767	190.4
[M]+	353.29245	199.0
[M]-	353.29355	199.0

Literature stripe

literature stripe

Patent stripe

patents stripe