PubChemLite - Schembl449100 (C16H25N7O8)

Structural Information

Molecular Formula

SMILES

CNCC(=O)NC(CO)C(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)N)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6?,9-,10-,11+,12-,15+/m0/s1

InChIKey

AMNAZJFEONUVTD-JSIPAXRHSA-N

Compound name

(2S,3S,4S,5R,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4,5-dihydroxy-3-[[3-hydroxy-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]oxane-2-carboxamide

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]+	444.18373	201.1
[M+Na]+	466.16567	202.2
[M-H]-	442.16917	201.4
[M+NH4]+	461.21027	201.8
[M+K]+	482.13961	203.0
[M+H-H2O]+	426.17371	190.8
[M+HCOO]-	488.17465	214.4
[M+CH3COO]-	502.19030	242.2
[M+Na-2H]-	464.15112	234.6
[M]+	443.17590	227.1
[M]-	443.17700	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.18373

201.1

[M+Na]+

466.16567

202.2

[M-H]-

442.16917

201.4

[M+NH4]+

461.21027

201.8

[M+K]+

482.13961

203.0

[M+H-H2O]+

426.17371

190.8

[M+HCOO]-

488.17465

214.4

[M+CH3COO]-

502.19030

242.2

[M+Na-2H]-

464.15112

234.6

[M]+

443.17590

227.1

[M]-

443.17700

227.1

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

Schembl449100

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe