PubChemLite - Chembl192771 (C8H13FN3O12P3S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](O[C@@H](S1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=C(C(=NC2=O)N)F

InChI

InChI=1S/C8H13FN3O12P3S/c9-4-1-12(8(13)11-7(4)10)5-3-28-6(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h1,5-6H,2-3H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t5-,6+/m1/s1

InChIKey

WIEOLFZNMKSGEX-RITPCOANSA-N

Compound name

[[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-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]+	487.94896	181.8
[M+Na]+	509.93090	183.0
[M-H]-	485.93440	176.5
[M+NH4]+	504.97550	183.9
[M+K]+	525.90484	186.5
[M+H-H2O]+	469.93894	167.3
[M+HCOO]-	531.93988	204.2
[M+CH3COO]-	545.95553	224.9
[M+Na-2H]-	507.91635	185.0
[M]+	486.94113	183.8
[M]-	486.94223	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.94896

181.8

[M+Na]+

509.93090

183.0

[M-H]-

485.93440

176.5

[M+NH4]+

504.97550

183.9

[M+K]+

525.90484

186.5

[M+H-H2O]+

469.93894

167.3

[M+HCOO]-

531.93988

204.2

[M+CH3COO]-

545.95553

224.9

[M+Na-2H]-

507.91635

185.0

[M]+

486.94113

183.8

[M]-

486.94223

183.8

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

Chembl192771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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