CID 92865

1116-22-9

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₇

SMILES

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

InChI

InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1

InChIKey

OWQDWQKWSLFFFR-WDSKDSINSA-N

Compound name

(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 669
Patents: 276.09576 Da
Monoisotopic Mass: -4.3
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]+	277.10304	161.1
[M+Na]+	299.08498	162.0
[M+NH4]+	294.12958	161.4
[M+K]+	315.05892	164.6
[M-H]-	275.08848	154.0
[M+Na-2H]-	297.07043	156.4
[M]+	276.09521	157.8
[M]-	276.09631	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe