PubChemLite - Chembl483492 (C10H17FN3O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N=C1N)[C@@H]2C[C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

InChI

InChI=1S/C10H17FN3O12P3/c1-5-3-14(10(15)13-9(5)12)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,12,13,15)(H2,16,17,18)/t6-,7+,8+/m1/s1

InChIKey

RDNFSVWPIOKLKD-CSMHCCOUSA-N

Compound name

[[(2S,3R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-fluorooxolan-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]+	484.00820	192.1
[M+Na]+	505.99014	194.3
[M-H]-	481.99364	187.3
[M+NH4]+	501.03474	188.8
[M+K]+	521.96408	198.5
[M+H-H2O]+	465.99818	177.8
[M+HCOO]-	527.99912	213.8
[M+CH3COO]-	542.01477	228.8
[M+Na-2H]-	503.97559	197.2
[M]+	483.00037	194.1
[M]-	483.00147	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.00820

192.1

[M+Na]+

505.99014

194.3

[M-H]-

481.99364

187.3

[M+NH4]+

501.03474

188.8

[M+K]+

521.96408

198.5

[M+H-H2O]+

465.99818

177.8

[M+HCOO]-

527.99912

213.8

[M+CH3COO]-

542.01477

228.8

[M+Na-2H]-

503.97559

197.2

[M]+

483.00037

194.1

[M]-

483.00147

194.1

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

Chembl483492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe