CID 7020029

Gln-glu

Structural Information

Molecular Formula

C₁₀H₁₇N₃O₆

SMILES

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

InChI

InChI=1S/C10H17N3O6/c11-5(1-3-7(12)14)9(17)13-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m0/s1

InChIKey

OWOFCNWTMWOOJJ-WDSKDSINSA-N

Compound name

(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1865
Patents: 275.11172 Da
Monoisotopic Mass: -5.8
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]+	276.11900	161.9
[M+Na]+	298.10094	163.3
[M-H]-	274.10444	157.7
[M+NH4]+	293.14554	174.0
[M+K]+	314.07488	164.0
[M+H-H2O]+	258.10898	154.9
[M+HCOO]-	320.10992	179.3
[M+CH3COO]-	334.12557	203.1
[M+Na-2H]-	296.08639	157.2
[M]+	275.11117	158.0
[M]-	275.11227	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe