PubChemLite - Arginomycin (C18H28N8O5)

Structural Information

Molecular Formula

SMILES

CC(CCN(C)C(=N)N)C(C(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N

InChI

InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)(H2,19,24,30)

InChIKey

QHXNKYPHTJBRJV-UHFFFAOYSA-N

Compound name

3-[[2-amino-5-[carbamimidoyl(methyl)amino]-3-methylpentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic 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]+	437.22554	206.2
[M+Na]+	459.20748	206.6
[M-H]-	435.21098	209.7
[M+NH4]+	454.25208	208.5
[M+K]+	475.18142	207.8
[M+H-H2O]+	419.21552	195.3
[M+HCOO]-	481.21646	222.9
[M+CH3COO]-	495.23211	249.4
[M+Na-2H]-	457.19293	202.0
[M]+	436.21771	200.7
[M]-	436.21881	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.22554

206.2

[M+Na]+

459.20748

206.6

[M-H]-

435.21098

209.7

[M+NH4]+

454.25208

208.5

[M+K]+

475.18142

207.8

[M+H-H2O]+

419.21552

195.3

[M+HCOO]-

481.21646

222.9

[M+CH3COO]-

495.23211

249.4

[M+Na-2H]-

457.19293

202.0

[M]+

436.21771

200.7

[M]-

436.21881

200.7

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

Arginomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe