PubChemLite - Nsc685576 (C17H27N4O11P)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)OCOP(=O)(OCC1CCC(O1)N2C=CC(=O)NC2=O)OCOC(=O)N(C)C

InChI

InChI=1S/C17H27N4O11P/c1-19(2)16(24)27-10-30-33(26,31-11-28-17(25)20(3)4)29-9-12-5-6-14(32-12)21-8-7-13(22)18-15(21)23/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,18,22,23)

InChIKey

TZNHWXHMQNCAAX-UHFFFAOYSA-N

Compound name

[dimethylcarbamoyloxymethoxy-[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxymethyl N,N-dimethylcarbamate

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]+	495.14868	198.4
[M+Na]+	517.13062	199.9
[M-H]-	493.13412	203.2
[M+NH4]+	512.17522	202.7
[M+K]+	533.10456	205.7
[M+H-H2O]+	477.13866	186.9
[M+HCOO]-	539.13960	222.0
[M+CH3COO]-	553.15525	242.0
[M+Na-2H]-	515.11607	197.8
[M]+	494.14085	209.0
[M]-	494.14195	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14868

198.4

[M+Na]+

517.13062

199.9

[M-H]-

493.13412

203.2

[M+NH4]+

512.17522

202.7

[M+K]+

533.10456

205.7

[M+H-H2O]+

477.13866

186.9

[M+HCOO]-

539.13960

222.0

[M+CH3COO]-

553.15525

242.0

[M+Na-2H]-

515.11607

197.8

[M]+

494.14085

209.0

[M]-

494.14195

209.0

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

Nsc685576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe