PubChemLite - Schembl29864542 (C19H28N5O7P)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC1=C2C(=NC=N1)N(C=N2)C[C@@H](C)OCP3(=O)OCC(CO3)CC(=O)OCC

InChI

InChI=1S/C19H28N5O7P/c1-4-15(25)23-18-17-19(21-10-20-18)24(11-22-17)7-13(3)29-12-32(27)30-8-14(9-31-32)6-16(26)28-5-2/h10-11,13-14H,4-9,12H2,1-3H3,(H,20,21,23,25)/t13-,14?,32?/m1/s1

InChIKey

ATUSBJDPSDIUIM-WFXHSYRUSA-N

Compound name

ethyl 2-[2-oxo-2-[[(2R)-1-[6-(propanoylamino)purin-9-yl]propan-2-yl]oxymethyl]-1,3,2lambda5-dioxaphosphinan-5-yl]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]+	470.17992	207.6
[M+Na]+	492.16186	211.4
[M-H]-	468.16536	209.5
[M+NH4]+	487.20646	211.5
[M+K]+	508.13580	212.8
[M+H-H2O]+	452.16990	194.7
[M+HCOO]-	514.17084	225.1
[M+CH3COO]-	528.18649	235.7
[M+Na-2H]-	490.14731	205.7
[M]+	469.17209	214.9
[M]-	469.17319	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.17992

207.6

[M+Na]+

492.16186

211.4

[M-H]-

468.16536

209.5

[M+NH4]+

487.20646

211.5

[M+K]+

508.13580

212.8

[M+H-H2O]+

452.16990

194.7

[M+HCOO]-

514.17084

225.1

[M+CH3COO]-

528.18649

235.7

[M+Na-2H]-

490.14731

205.7

[M]+

469.17209

214.9

[M]-

469.17319

214.9

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

Schembl29864542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe