CID 11348810

N-palmitoyl valine

Structural Information

Molecular Formula

C₂₁H₄₁NO₃

SMILES

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

InChI

InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25)/t20-/m0/s1

InChIKey

OGLNTVZUARMGNY-FQEVSTJZSA-N

Compound name

(2S)-2-(hexadecanoylamino)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 355.30865 Da
Monoisotopic Mass: 7.8
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]+	356.31593	199.6
[M+Na]+	378.29787	199.0
[M-H]-	354.30137	195.9
[M+NH4]+	373.34247	211.3
[M+K]+	394.27181	196.2
[M+H-H2O]+	338.30591	192.2
[M+HCOO]-	400.30685	215.1
[M+CH3COO]-	414.32250	221.2
[M+Na-2H]-	376.28332	193.5
[M]+	355.30810	204.1
[M]-	355.30920	204.1

Literature stripe

literature stripe

Patent stripe

patents stripe