CID 14426033

Isoleucylserine

Structural Information

Molecular Formula

C₉H₁₈N₂O₄

SMILES

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

InChI

InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)

InChIKey

TWVKGYNQQAUNRN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 49
Patents: 218.12666 Da
Monoisotopic Mass: -3.3
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]+	219.13394	152.6
[M+Na]+	241.11588	155.3
[M-H]-	217.11938	149.1
[M+NH4]+	236.16048	168.2
[M+K]+	257.08982	155.5
[M+H-H2O]+	201.12392	146.7
[M+HCOO]-	263.12486	170.1
[M+CH3COO]-	277.14051	191.0
[M+Na-2H]-	239.10133	149.9
[M]+	218.12611	149.4
[M]-	218.12721	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe