CID 173594

77625-76-4

Structural Information

Molecular Formula

C₁₁H₂₁N₃O₆

SMILES

CC(C(=O)O)NC(=O)C(CCCC(CO)(C(=O)O)N)N

InChI

InChI=1S/C11H21N3O6/c1-6(9(17)18)14-8(16)7(12)3-2-4-11(13,5-15)10(19)20/h6-7,15H,2-5,12-13H2,1H3,(H,14,16)(H,17,18)(H,19,20)

InChIKey

FMWUTCUMQJNBJE-UHFFFAOYSA-N

Compound name

2,6-diamino-7-(1-carboxyethylamino)-2-(hydroxymethyl)-7-oxoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 291.14304 Da
Monoisotopic Mass: -7.0
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]+	292.150316	165.7
[M+Na]+	314.132258	166.5
[M-H]-	290.135764	160.0
[M+NH4]+	309.176863	176.7
[M+K]+	330.106198	166.9
[M+H-H2O]+	274.140300	159.3
[M+HCOO]-	336.141241	180.5
[M+CH3COO]-	350.156891	204.1
[M+Na-2H]-	312.117706	162.4
[M]+	291.14249142	161.1
[M]-	291.14358858	161.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.