PubChemLite - 2-[2-amino-6-(4-methoxyphenyl)sulfanyl-purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid (C17H19F3N5O5PS)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)SC2=NC(=NC3=C2N=CN3CCOCP(=O)(O)OCC(F)(F)F)N

InChI

InChI=1S/C17H19F3N5O5PS/c1-28-11-2-4-12(5-3-11)32-15-13-14(23-16(21)24-15)25(9-22-13)6-7-29-10-31(26,27)30-8-17(18,19)20/h2-5,9H,6-8,10H2,1H3,(H,26,27)(H2,21,23,24)

InChIKey

FIRROXKTIPOMQO-UHFFFAOYSA-N

Compound name

2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic 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]+	494.08693	206.6
[M+Na]+	516.06887	214.6
[M-H]-	492.07237	203.4
[M+NH4]+	511.11347	211.0
[M+K]+	532.04281	210.0
[M+H-H2O]+	476.07691	192.6
[M+HCOO]-	538.07785	220.4
[M+CH3COO]-	552.09350	234.1
[M+Na-2H]-	514.05432	206.7
[M]+	493.07910	211.7
[M]-	493.08020	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.08693

206.6

[M+Na]+

516.06887

214.6

[M-H]-

492.07237

203.4

[M+NH4]+

511.11347

211.0

[M+K]+

532.04281

210.0

[M+H-H2O]+

476.07691

192.6

[M+HCOO]-

538.07785

220.4

[M+CH3COO]-

552.09350

234.1

[M+Na-2H]-

514.05432

206.7

[M]+

493.07910

211.7

[M]-

493.08020

211.7

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

2-[2-amino-6-(4-methoxyphenyl)sulfanyl-purin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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