PubChemLite - Schembl30520141 (C16H21N6O8P)

Structural Information

Molecular Formula

SMILES

C1C[C@H](O[C@H]1N2C=CC(=NC2=O)N)OP(=O)(O)O[C@@H]3CC[C@@H](O3)N4C=CC(=NC4=O)N

InChI

InChI=1S/C16H21N6O8P/c17-9-5-7-21(15(23)19-9)11-1-3-13(27-11)29-31(25,26)30-14-4-2-12(28-14)22-8-6-10(18)20-16(22)24/h5-8,11-14H,1-4H2,(H,25,26)(H2,17,19,23)(H2,18,20,24)/t11-,12-,13-,14-/m1/s1

InChIKey

DZDIGVPGWZPNAH-AAVRWANBSA-N

Compound name

bis[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl] hydrogen phosphate

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]+	457.12312	195.5
[M+Na]+	479.10506	199.7
[M-H]-	455.10856	202.5
[M+NH4]+	474.14966	197.1
[M+K]+	495.07900	200.5
[M+H-H2O]+	439.11310	183.3
[M+HCOO]-	501.11404	214.2
[M+CH3COO]-	515.12969	231.7
[M+Na-2H]-	477.09051	192.3
[M]+	456.11529	194.9
[M]-	456.11639	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12312

195.5

[M+Na]+

479.10506

199.7

[M-H]-

455.10856

202.5

[M+NH4]+

474.14966

197.1

[M+K]+

495.07900

200.5

[M+H-H2O]+

439.11310

183.3

[M+HCOO]-

501.11404

214.2

[M+CH3COO]-

515.12969

231.7

[M+Na-2H]-

477.09051

192.3

[M]+

456.11529

194.9

[M]-

456.11639

194.9

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

Schembl30520141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe