PubChemLite - Nikkomycin n (C15H20N4O10)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)O)O

InChI

InChI=1S/C15H20N4O10/c16-8(12(25)17-5(14(26)27)1-2-7(21)22)11-9(23)10(24)13(29-11)19-4-3-6(20)18-15(19)28/h3-5,8-11,13,23-24H,1-2,16H2,(H,17,25)(H,21,22)(H,26,27)(H,18,20,28)/t5-,8-,9-,10+,11+,13+/m0/s1

InChIKey

HCTYLNCBYPOWBY-AFGHMHDSSA-N

Compound name

(2S)-2-[[(2S)-2-amino-2-[(2R,3S,4R,5R)-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]+	417.12523	187.3
[M+Na]+	439.10717	189.4
[M-H]-	415.11067	185.8
[M+NH4]+	434.15177	190.1
[M+K]+	455.08111	189.9
[M+H-H2O]+	399.11521	179.3
[M+HCOO]-	461.11615	197.2
[M+CH3COO]-	475.13180	222.0
[M+Na-2H]-	437.09262	181.6
[M]+	416.11740	184.4
[M]-	416.11850	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.12523

187.3

[M+Na]+

439.10717

189.4

[M-H]-

415.11067

185.8

[M+NH4]+

434.15177

190.1

[M+K]+

455.08111

189.9

[M+H-H2O]+

399.11521

179.3

[M+HCOO]-

461.11615

197.2

[M+CH3COO]-

475.13180

222.0

[M+Na-2H]-

437.09262

181.6

[M]+

416.11740

184.4

[M]-

416.11850

184.4

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

Nikkomycin n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe