PubChemLite - [4-(2-amino-6-oxo-1h-purin-9-yl)-2-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]butyl] acetate (C20H24N5O7P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OCC(CCN3C=NC4=C3N=C(NC4=O)N)COC(=O)C

InChI

InChI=1S/C20H24N5O7P/c1-12-4-3-5-15-10-31-33(28,32-17(12)15)30-9-14(8-29-13(2)26)6-7-25-11-22-16-18(25)23-20(21)24-19(16)27/h3-5,11,14H,6-10H2,1-2H3,(H3,21,23,24,27)

InChIKey

FICDQCTXXQZVSQ-UHFFFAOYSA-N

Compound name

[4-(2-amino-6-oxo-1H-purin-9-yl)-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]butyl] acetate

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]+	478.14861	210.5
[M+Na]+	500.13055	217.3
[M-H]-	476.13405	212.7
[M+NH4]+	495.17515	214.4
[M+K]+	516.10449	216.6
[M+H-H2O]+	460.13859	197.4
[M+HCOO]-	522.13953	227.1
[M+CH3COO]-	536.15518	236.6
[M+Na-2H]-	498.11600	209.5
[M]+	477.14078	216.8
[M]-	477.14188	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14861

210.5

[M+Na]+

500.13055

217.3

[M-H]-

476.13405

212.7

[M+NH4]+

495.17515

214.4

[M+K]+

516.10449

216.6

[M+H-H2O]+

460.13859

197.4

[M+HCOO]-

522.13953

227.1

[M+CH3COO]-

536.15518

236.6

[M+Na-2H]-

498.11600

209.5

[M]+

477.14078

216.8

[M]-

477.14188

216.8

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

[4-(2-amino-6-oxo-1h-purin-9-yl)-2-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]butyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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