PubChemLite - Staphylopine (C13H20N4O6)

Structural Information

Molecular Formula

SMILES

CC(C(=O)O)N[C@@H](CCN[C@H](CC1=CN=CN1)C(=O)O)C(=O)O

InChI

InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7?,9-,10+/m0/s1

InChIKey

WLNNYKMTYVPSDL-VYDKEIKOSA-N

Compound name

(2S)-2-(1-carboxyethylamino)-4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]butanoic acid

Related CIDs

2D Structure

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]+	329.14556	173.5
[M+Na]+	351.12750	173.8
[M-H]-	327.13100	168.6
[M+NH4]+	346.17210	181.8
[M+K]+	367.10144	173.2
[M+H-H2O]+	311.13554	165.2
[M+HCOO]-	373.13648	186.9
[M+CH3COO]-	387.15213	205.6
[M+Na-2H]-	349.11295	170.0
[M]+	328.13773	170.1
[M]-	328.13883	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.14556

173.5

[M+Na]+

351.12750

173.8

[M-H]-

327.13100

168.6

[M+NH4]+

346.17210

181.8

[M+K]+

367.10144

173.2

[M+H-H2O]+

311.13554

165.2

[M+HCOO]-

373.13648

186.9

[M+CH3COO]-

387.15213

205.6

[M+Na-2H]-

349.11295

170.0

[M]+

328.13773

170.1

[M]-

328.13883

170.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Staphylopine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe