CID 100425

59012-43-0

Structural Information

Molecular Formula

C₂₂H₄₄N₂O₃

SMILES

CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N

InChI

InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-19-16-15-17-20(23)22(26)27/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27)/t20-/m0/s1

InChIKey

IWKZTTDNVPAHNP-FQEVSTJZSA-N

Compound name

(2S)-2-amino-6-(hexadecanoylamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 269
Patents: 384.3352 Da
Monoisotopic Mass: 4.3
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]+	385.342476	206.3
[M+Na]+	407.324418	204.4
[M-H]-	383.327924	201.6
[M+NH4]+	402.369023	213.4
[M+K]+	423.298358	200.7
[M+H-H2O]+	367.332460	197.9
[M+HCOO]-	429.333401	217.6
[M+CH3COO]-	443.349051	227.9
[M+Na-2H]-	405.309866	200.2
[M]+	384.33465142	209.8
[M]-	384.33574858	209.8

Literature stripe

literature stripe

Patent stripe

patents stripe