PubChemLite - Nikkomycin j (C25H32N6O13)

Structural Information

Molecular Formula

SMILES

CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)NC(CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C25H32N6O13/c1-9(17(36)11-3-2-10(32)8-27-11)15(26)21(39)30-16(22(40)28-12(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-6-13(33)29-25(31)43/h2-3,6-9,12,15-20,23,32,36-38H,4-5,26H2,1H3,(H,28,40)(H,30,39)(H,34,35)(H,41,42)(H,29,33,43)

InChIKey

JGINXUGXMDDSJF-UHFFFAOYSA-N

Compound name

2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic 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]+	625.21004	232.4
[M+Na]+	647.19198	238.2
[M+NH4]+	642.23658	237.1
[M+K]+	663.16592	235.4
[M-H]-	623.19548	230.6
[M+Na-2H]-	645.17743	250.7
[M]+	624.20221	235.2
[M]-	624.20331	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.21004

232.4

[M+Na]+

647.19198

238.2

[M+NH4]+

642.23658

237.1

[M+K]+

663.16592

235.4

[M-H]-

623.19548

230.6

[M+Na-2H]-

645.17743

250.7

[M]+

624.20221

235.2

[M]-

624.20331

235.2

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

Nikkomycin j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe