PubChemLite - Schembl23256797 (C20H30N5O7P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1COP(=O)(OC1)CO[C@H](C)CN2C=NC3=C(N=CN=C32)NC(=O)C(C)C

InChI

InChI=1S/C20H30N5O7P/c1-5-29-16(26)6-15-8-31-33(28,32-9-15)12-30-14(4)7-25-11-23-17-18(21-10-22-19(17)25)24-20(27)13(2)3/h10-11,13-15H,5-9,12H2,1-4H3,(H,21,22,24,27)/t14-,15?,33?/m1/s1

InChIKey

JWSRDLIKZITSKR-PAQZAAPSSA-N

Compound name

ethyl 2-[2-[[(2R)-1-[6-(2-methylpropanoylamino)purin-9-yl]propan-2-yl]oxymethyl]-2-oxo-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]+	484.19558	211.8
[M+Na]+	506.17752	214.9
[M-H]-	482.18102	213.8
[M+NH4]+	501.22212	215.2
[M+K]+	522.15146	216.9
[M+H-H2O]+	466.18556	199.2
[M+HCOO]-	528.18650	228.1
[M+CH3COO]-	542.20215	239.5
[M+Na-2H]-	504.16297	208.6
[M]+	483.18775	219.0
[M]-	483.18885	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.19558

211.8

[M+Na]+

506.17752

214.9

[M-H]-

482.18102

213.8

[M+NH4]+

501.22212

215.2

[M+K]+

522.15146

216.9

[M+H-H2O]+

466.18556

199.2

[M+HCOO]-

528.18650

228.1

[M+CH3COO]-

542.20215

239.5

[M+Na-2H]-

504.16297

208.6

[M]+

483.18775

219.0

[M]-

483.18885

219.0

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

Schembl23256797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe