PubChemLite - Phenyl phosphotriester of azt (C23H30N5O8PS)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=CC=C3)N=[N+]=[N-]

InChI

InChI=1S/C23H30N5O8PS/c1-15-13-28(22(31)25-20(15)29)19-12-17(26-27-24)18(35-19)14-34-37(32,36-16-8-6-5-7-9-16)33-10-11-38-21(30)23(2,3)4/h5-9,13,17-19H,10-12,14H2,1-4H3,(H,25,29,31)/t17-,18+,19+,37?/m0/s1

InChIKey

SKYVAJNHVPOMDH-MRPAQEQASA-N

Compound name

S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

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]+	568.16258	227.2
[M+Na]+	590.14452	228.2
[M-H]-	566.14802	235.0
[M+NH4]+	585.18912	228.4
[M+K]+	606.11846	222.2
[M+H-H2O]+	550.15256	218.8
[M+HCOO]-	612.15350	247.4
[M+CH3COO]-	626.16915	248.1
[M+Na-2H]-	588.12997	231.7
[M]+	567.15475	231.1
[M]-	567.15585	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.16258

227.2

[M+Na]+

590.14452

228.2

[M-H]-

566.14802

235.0

[M+NH4]+

585.18912

228.4

[M+K]+

606.11846

222.2

[M+H-H2O]+

550.15256

218.8

[M+HCOO]-

612.15350

247.4

[M+CH3COO]-

626.16915

248.1

[M+Na-2H]-

588.12997

231.7

[M]+

567.15475

231.1

[M]-

567.15585

231.1

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

Phenyl phosphotriester of azt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe