PubChemLite - Schembl23256795 (C20H28N5O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1COP(=O)(OC1)CO[C@H](C)CN2C=NC3=C2N=CN=C3N(C(=O)C)C(=O)C

InChI

InChI=1S/C20H28N5O8P/c1-5-30-17(28)6-16-8-32-34(29,33-9-16)12-31-13(2)7-24-11-23-18-19(24)21-10-22-20(18)25(14(3)26)15(4)27/h10-11,13,16H,5-9,12H2,1-4H3/t13-,16?,34?/m1/s1

InChIKey

GNKGDZAILYKBJR-VTSMUTLCSA-N

Compound name

ethyl 2-[2-[[(2R)-1-[6-(diacetylamino)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]+	498.17482	210.4
[M+Na]+	520.15676	213.7
[M-H]-	496.16026	213.9
[M+NH4]+	515.20136	213.7
[M+K]+	536.13070	217.3
[M+H-H2O]+	480.16480	198.0
[M+HCOO]-	542.16574	227.6
[M+CH3COO]-	556.18139	243.4
[M+Na-2H]-	518.14221	207.3
[M]+	497.16699	219.5
[M]-	497.16809	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.17482

210.4

[M+Na]+

520.15676

213.7

[M-H]-

496.16026

213.9

[M+NH4]+

515.20136

213.7

[M+K]+

536.13070

217.3

[M+H-H2O]+

480.16480

198.0

[M+HCOO]-

542.16574

227.6

[M+CH3COO]-

556.18139

243.4

[M+Na-2H]-

518.14221

207.3

[M]+

497.16699

219.5

[M]-

497.16809

219.5

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

Schembl23256795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe