PubChemLite - Nikkomycin x (C20H25N5O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H25N5O10/c1-7(13(28)10-3-2-9(27)4-22-10)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-8(6-26)23-20(25)34/h2-7,11-16,18,27-30H,21H2,1H3,(H,23,34)(H,24,31)(H,32,33)

InChIKey

AYXHZRVSIUJLAE-UHFFFAOYSA-N

Compound name

2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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]+	496.16744	213.4
[M+Na]+	518.14938	218.2
[M+NH4]+	513.19398	216.2
[M+K]+	534.12332	215.8
[M-H]-	494.15288	209.4
[M+Na-2H]-	516.13483	223.7
[M]+	495.15961	214.1
[M]-	495.16071	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.16744

213.4

[M+Na]+

518.14938

218.2

[M+NH4]+

513.19398

216.2

[M+K]+

534.12332

215.8

[M-H]-

494.15288

209.4

[M+Na-2H]-

516.13483

223.7

[M]+

495.15961

214.1

[M]-

495.16071

214.1

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

Nikkomycin x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe