CID 14304554

Ile-asp

Structural Information

Molecular Formula

C₁₀H₁₈N₂O₅

SMILES

CCC(C)C(C(=O)NC(CC(=O)O)C(=O)O)N

InChI

InChI=1S/C10H18N2O5/c1-3-5(2)8(11)9(15)12-6(10(16)17)4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)

InChIKey

WKXVAXOSIPTXEC-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-methylpentanoyl)amino]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 2053
Patents: 246.12157 Da
Monoisotopic Mass: -4.0
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]+	247.12885	157.2
[M+Na]+	269.11079	159.7
[M+NH4]+	264.15539	159.4
[M+K]+	285.08473	160.8
[M-H]-	245.11429	152.1
[M+Na-2H]-	267.09624	154.1
[M]+	246.12102	155.0
[M]-	246.12212	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe