CID 160920

Linatine

Structural Information

Molecular Formula

C₁₀H₁₇N₃O₅

SMILES

C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O

InChI

InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1

InChIKey

KWWHDNLMGLRNRN-NKWVEPMBSA-N

Compound name

(2R)-1-[[(4S)-4-amino-4-carboxybutanoyl]amino]pyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 66
Patents: 259.11682 Da
Monoisotopic Mass: -5.1
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]+	260.12410	157.8
[M+Na]+	282.10604	160.2
[M-H]-	258.10954	156.2
[M+NH4]+	277.15064	171.9
[M+K]+	298.07998	159.7
[M+H-H2O]+	242.11408	150.8
[M+HCOO]-	304.11502	174.5
[M+CH3COO]-	318.13067	194.8
[M+Na-2H]-	280.09149	154.9
[M]+	259.11627	152.8
[M]-	259.11737	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe