PubChemLite - [[(1s,2s,4r)-4-(6-amino-2-fluoro-purin-9-yl)-1-ethynyl-2-hydroxy-cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C13H17FN5O11P3)

Structural Information

Molecular Formula

SMILES

C#C[C@@]1(C[C@H](C[C@@H]1O)N2C=NC3=C(N=C(N=C32)F)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C13H17FN5O11P3/c1-2-13(5-28-32(24,25)30-33(26,27)29-31(21,22)23)4-7(3-8(13)20)19-6-16-9-10(15)17-12(14)18-11(9)19/h1,6-8,20H,3-5H2,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23)/t7-,8-,13+/m0/s1

InChIKey

IYKMDKBTCMKXSN-UVPNAGLESA-N

Compound name

[[(1S,2S,4R)-4-(6-amino-2-fluoropurin-9-yl)-1-ethynyl-2-hydroxycyclopentyl]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]+	532.01943	218.1
[M+Na]+	554.00137	223.5
[M-H]-	530.00487	208.3
[M+NH4]+	549.04597	216.4
[M+K]+	569.97531	215.9
[M+H-H2O]+	514.00941	201.1
[M+HCOO]-	576.01035	218.7
[M+CH3COO]-	590.02600	236.7
[M+Na-2H]-	551.98682	209.1
[M]+	531.01160	208.9
[M]-	531.01270	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.01943

218.1

[M+Na]+

554.00137

223.5

[M-H]-

530.00487

208.3

[M+NH4]+

549.04597

216.4

[M+K]+

569.97531

215.9

[M+H-H2O]+

514.00941

201.1

[M+HCOO]-

576.01035

218.7

[M+CH3COO]-

590.02600

236.7

[M+Na-2H]-

551.98682

209.1

[M]+

531.01160

208.9

[M]-

531.01270

208.9

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

[[(1s,2s,4r)-4-(6-amino-2-fluoro-purin-9-yl)-1-ethynyl-2-hydroxy-cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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