CID 203427

Stearoyl leucine

Structural Information

Molecular Formula

C₂₄H₄₇NO₃

SMILES

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

InChI

InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h21-22H,4-20H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1

InChIKey

FTIQEVPFMLQJJT-QFIPXVFZSA-N

Compound name

(2S)-4-methyl-2-(octadecanoylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 74
Patents: 397.3556 Da
Monoisotopic Mass: 9.3
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]+	398.36288	212.9
[M+Na]+	420.34482	210.9
[M-H]-	396.34832	208.5
[M+NH4]+	415.38942	218.6
[M+K]+	436.31876	207.5
[M+H-H2O]+	380.35286	204.9
[M+HCOO]-	442.35380	219.0
[M+CH3COO]-	456.36945	229.9
[M+Na-2H]-	418.33027	205.2
[M]+	397.35505	218.4
[M]-	397.35615	218.4

Literature stripe

literature stripe

Patent stripe

patents stripe