Malonomicin (C13H18N4O9)

Structural Information

Molecular Formula

SMILES

C(C1C(=C(C(=O)N1)C(=O)CC(C(=O)O)(C(=O)O)NC(=O)C(CO)N)O)N

InChI

InChI=1S/C13H18N4O9/c14-2-5-8(20)7(10(22)16-5)6(19)1-13(11(23)24,12(25)26)17-9(21)4(15)3-18/h4-5,18,20H,1-3,14-15H2,(H,16,22)(H,17,21)(H,23,24)(H,25,26)

InChIKey

IPQOAJQXCZEYLK-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-hydroxypropanoyl)amino]-2-[2-[2-(aminomethyl)-3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl]-2-oxoethyl]propanedioic 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]+	375.114676	176.5
[M+Na]+	397.096618	177.3
[M-H]-	373.100124	171.2
[M+NH4]+	392.141223	182.9
[M+K]+	413.070558	177.5
[M+H-H2O]+	357.104660	169.8
[M+HCOO]-	419.105601	187.9
[M+CH3COO]-	433.121251	215.9
[M+Na-2H]-	395.082066	171.4
[M]+	374.10685142	170.5
[M]-	374.10794858	170.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.114676

176.5

[M+Na]+

397.096618

177.3

[M-H]-

373.100124

171.2

[M+NH4]+

392.141223

182.9

[M+K]+

413.070558

177.5

[M+H-H2O]+

357.104660

169.8

[M+HCOO]-

419.105601

187.9

[M+CH3COO]-

433.121251

215.9

[M+Na-2H]-

395.082066

171.4

[M]+

374.10685142

170.5

[M]-

374.10794858

170.5

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

Malonomicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe