PubChemLite - 3-me-cyclosal-ddimp (C18H19N4O6P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C4N=CNC5=O

InChI

InChI=1S/C18H19N4O6P/c1-11-3-2-4-12-7-25-29(24,28-16(11)12)26-8-13-5-6-14(27-13)22-10-21-15-17(22)19-9-20-18(15)23/h2-4,9-10,13-14H,5-8H2,1H3,(H,19,20,23)/t13-,14+,29?/m0/s1

InChIKey

KBLRFWMWWKRZIA-BWIOJWINSA-N

Compound name

9-[(2R,5S)-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

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]+	419.11150	192.8
[M+Na]+	441.09344	201.5
[M-H]-	417.09694	199.4
[M+NH4]+	436.13804	200.0
[M+K]+	457.06738	200.9
[M+H-H2O]+	401.10148	180.7
[M+HCOO]-	463.10242	209.6
[M+CH3COO]-	477.11807	201.8
[M+Na-2H]-	439.07889	190.8
[M]+	418.10367	196.4
[M]-	418.10477	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.11150

192.8

[M+Na]+

441.09344

201.5

[M-H]-

417.09694

199.4

[M+NH4]+

436.13804

200.0

[M+K]+

457.06738

200.9

[M+H-H2O]+

401.10148

180.7

[M+HCOO]-

463.10242

209.6

[M+CH3COO]-

477.11807

201.8

[M+Na-2H]-

439.07889

190.8

[M]+

418.10367

196.4

[M]-

418.10477

196.4

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

3-me-cyclosal-ddimp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe