PubChemLite - Scriptene (C20H24N9O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC[C@@H]3CC[C@@H](O3)N4C=NC5=C4N=CNC5=O)N=[N+]=[N-]

InChI

InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)/t11-,12-,13+,14+,15+/m0/s1

InChIKey

XURFYCWNUGWGDL-VQJWOFKYSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 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]+	566.15071	211.5
[M+Na]+	588.13265	216.1
[M-H]-	564.13615	204.9
[M+NH4]+	583.17725	212.7
[M+K]+	604.10659	216.2
[M+H-H2O]+	548.14069	198.2
[M+HCOO]-	610.14163	214.8
[M+CH3COO]-	624.15728	245.1
[M+Na-2H]-	586.11810	214.6
[M]+	565.14288	229.5
[M]-	565.14398	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.15071

211.5

[M+Na]+

588.13265

216.1

[M-H]-

564.13615

204.9

[M+NH4]+

583.17725

212.7

[M+K]+

604.10659

216.2

[M+H-H2O]+

548.14069

198.2

[M+HCOO]-

610.14163

214.8

[M+CH3COO]-

624.15728

245.1

[M+Na-2H]-

586.11810

214.6

[M]+

565.14288

229.5

[M]-

565.14398

229.5

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

Scriptene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe