PubChemLite - Chembl1161627 (C12H17N2O14P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@](O2)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C#C)O

InChI

InChI=1S/C12H17N2O14P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)8(15)4-9(26-12)14-5-7(2)10(16)13-11(14)17/h1,5,8-9,15H,4,6H2,2H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t8-,9+,12+/m0/s1

InChIKey

DKGZXVAHKCJMQI-YGOYTEALSA-N

Compound name

[[(2R,3S,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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]+	506.99654	205.0
[M+Na]+	528.97848	208.7
[M-H]-	504.98198	198.0
[M+NH4]+	524.02308	203.6
[M+K]+	544.95242	200.6
[M+H-H2O]+	488.98652	191.5
[M+HCOO]-	550.98746	206.4
[M+CH3COO]-	565.00311	228.7
[M+Na-2H]-	526.96393	205.5
[M]+	505.98871	192.7
[M]-	505.98981	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.99654

205.0

[M+Na]+

528.97848

208.7

[M-H]-

504.98198

198.0

[M+NH4]+

524.02308

203.6

[M+K]+

544.95242

200.6

[M+H-H2O]+

488.98652

191.5

[M+HCOO]-

550.98746

206.4

[M+CH3COO]-

565.00311

228.7

[M+Na-2H]-

526.96393

205.5

[M]+

505.98871

192.7

[M]-

505.98981

192.7

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

Chembl1161627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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