PubChemLite - Schembl6013861 (C14H27N4O9P2)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=CC(=NC2=O)N

InChI

InChI=1S/C14H26N4O9P2/c1-18(2,3)8-9-24-28(20,21)27-29(22,23)25-10-11-4-5-13(26-11)17-7-6-12(15)16-14(17)19/h6-7,11,13H,4-5,8-10H2,1-3H3,(H3-,15,16,19,20,21,22,23)/p+1/t11-,13+/m0/s1

InChIKey

NZCQWOIOZLKJHJ-WCQYABFASA-O

Compound name

2-[[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	458.13262	194.2
[M+Na]+	480.11456	195.9
[M-H]-	456.11806	195.1
[M+NH4]+	475.15916	199.1
[M+K]+	496.08850	193.2
[M+H-H2O]+	440.12260	184.4
[M+HCOO]-	502.12354	219.1
[M+CH3COO]-	516.13919	224.1
[M+Na-2H]-	478.10001	201.8
[M]+	457.12479	197.1
[M]-	457.12589	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.13262

194.2

[M+Na]+

480.11456

195.9

[M-H]-

456.11806

195.1

[M+NH4]+

475.15916

199.1

[M+K]+

496.08850

193.2

[M+H-H2O]+

440.12260

184.4

[M+HCOO]-

502.12354

219.1

[M+CH3COO]-

516.13919

224.1

[M+Na-2H]-

478.10001

201.8

[M]+

457.12479

197.1

[M]-

457.12589

197.1

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

Schembl6013861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe