PubChemLite - Schembl6120621 (C10H17N2O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-8(5)14)9-7(13)2-6(24-9)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-7,9,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1

InChIKey

BEALYENGMRDLRK-LKEWCRSYSA-N

Compound name

[hydroxy-[[(2S,4R,5R)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] 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]+	482.99654	186.5
[M+Na]+	504.97848	191.1
[M-H]-	480.98198	183.9
[M+NH4]+	500.02308	191.1
[M+K]+	520.95242	184.7
[M+H-H2O]+	464.98652	173.3
[M+HCOO]-	526.98746	216.9
[M+CH3COO]-	541.00311	221.8
[M+Na-2H]-	502.96393	188.3
[M]+	481.98871	174.3
[M]-	481.98981	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.99654

186.5

[M+Na]+

504.97848

191.1

[M-H]-

480.98198

183.9

[M+NH4]+

500.02308

191.1

[M+K]+

520.95242

184.7

[M+H-H2O]+

464.98652

173.3

[M+HCOO]-

526.98746

216.9

[M+CH3COO]-

541.00311

221.8

[M+Na-2H]-

502.96393

188.3

[M]+

481.98871

174.3

[M]-

481.98981

174.3

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

Schembl6120621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe