CID 93072

N-carbamoyl-l-aspartic acid

Structural Information

Molecular Formula

C₅H₈N₂O₅

SMILES

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

InChI

InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1

InChIKey

HLKXYZVTANABHZ-REOHCLBHSA-N

Compound name

(2S)-2-(carbamoylamino)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 98
References: 1127
Patents: 176.04332 Da
Monoisotopic Mass: -1.9
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]+	177.05060	134.6
[M+Na]+	199.03254	139.4
[M-H]-	175.03604	131.8
[M+NH4]+	194.07714	151.7
[M+K]+	215.00648	139.9
[M+H-H2O]+	159.04058	129.1
[M+HCOO]-	221.04152	154.8
[M+CH3COO]-	235.05717	179.3
[M+Na-2H]-	197.01799	135.4
[M]+	176.04277	131.3
[M]-	176.04387	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe