PubChemLite - Chembl258936 (C9H15N2O14P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C9H15N2O14P3/c1-5-2-11(9(13)10-8(5)12)6-3-21-7(23-6)4-22-27(17,18)25-28(19,20)24-26(14,15)16/h2,6-7H,3-4H2,1H3,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)/t6-,7-/m1/s1

InChIKey

VOEUYEUXKLNMON-RNFRBKRXSA-N

Compound name

[hydroxy-[[(2R,4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,3-dioxolan-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]+	468.98088	187.3
[M+Na]+	490.96282	189.2
[M-H]-	466.96632	183.3
[M+NH4]+	486.00742	188.7
[M+K]+	506.93676	194.9
[M+H-H2O]+	450.97086	173.9
[M+HCOO]-	512.97180	217.1
[M+CH3COO]-	526.98745	219.8
[M+Na-2H]-	488.94827	188.5
[M]+	467.97305	174.3
[M]-	467.97415	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.98088

187.3

[M+Na]+

490.96282

189.2

[M-H]-

466.96632

183.3

[M+NH4]+

486.00742

188.7

[M+K]+

506.93676

194.9

[M+H-H2O]+

450.97086

173.9

[M+HCOO]-

512.97180

217.1

[M+CH3COO]-

526.98745

219.8

[M+Na-2H]-

488.94827

188.5

[M]+

467.97305

174.3

[M]-

467.97415

174.3

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

Chembl258936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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