CID 14993927

Palmitoyl isoleucine

Structural Information

Molecular Formula

C₂₂H₄₃NO₃

SMILES

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

InChI

InChI=1S/C22H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(22(25)26)19(3)5-2/h19,21H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t19-,21-/m0/s1

InChIKey

NGYZAEAXQQNUBZ-FPOVZHCZSA-N

Compound name

(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 209
Patents: 369.32428 Da
Monoisotopic Mass: 7.5
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]+	370.331556	204.1
[M+Na]+	392.313498	203.0
[M-H]-	368.317004	200.1
[M+NH4]+	387.358103	211.4
[M+K]+	408.287438	200.0
[M+H-H2O]+	352.321540	196.5
[M+HCOO]-	414.322481	212.6
[M+CH3COO]-	428.338131	224.1
[M+Na-2H]-	390.298946	197.4
[M]+	369.32373142	208.9
[M]-	369.32482858	208.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe