PubChemLite - Fetdctp (C11H19FN3O12P3)

Structural Information

Molecular Formula

SMILES

CCC1=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/C11H19FN3O12P3/c1-2-6-4-15(11(16)14-10(6)13)9-3-7(12)8(25-9)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-9H,2-3,5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,16)(H2,17,18,19)/t7-,8+,9+/m0/s1

InChIKey

NANDDDKIHQGMOU-DJLDLDEBSA-N

Compound name

[[(2R,3S,5R)-5-(4-amino-5-ethyl-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]+	498.02385	196.7
[M+Na]+	520.00579	198.4
[M-H]-	496.00929	191.7
[M+NH4]+	515.05039	192.5
[M+K]+	535.97973	202.5
[M+H-H2O]+	480.01383	182.1
[M+HCOO]-	542.01477	217.1
[M+CH3COO]-	556.03042	231.6
[M+Na-2H]-	517.99124	200.5
[M]+	497.01602	198.9
[M]-	497.01712	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.02385

196.7

[M+Na]+

520.00579

198.4

[M-H]-

496.00929

191.7

[M+NH4]+

515.05039

192.5

[M+K]+

535.97973

202.5

[M+H-H2O]+

480.01383

182.1

[M+HCOO]-

542.01477

217.1

[M+CH3COO]-

556.03042

231.6

[M+Na-2H]-

517.99124

200.5

[M]+

497.01602

198.9

[M]-

497.01712

198.9

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

Fetdctp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe