PubChemLite - [[(1s,2s,4r)-4-(2-amino-6-oxo-1h-purin-9-yl)-1-ethynyl-2-hydroxy-cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C13H18N5O12P3)

Structural Information

Molecular Formula

SMILES

C#C[C@@]1(C[C@H](C[C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C13H18N5O12P3/c1-2-13(5-28-32(24,25)30-33(26,27)29-31(21,22)23)4-7(3-8(13)19)18-6-15-9-10(18)16-12(14)17-11(9)20/h1,6-8,19H,3-5H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t7-,8-,13+/m0/s1

InChIKey

ALQXQTHPQODYMR-UVPNAGLESA-N

Compound name

[[(1S,2S,4R)-4-(2-amino-6-oxo-1H-purin-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]+	530.02378	214.0
[M+Na]+	552.00572	218.8
[M-H]-	528.00922	204.1
[M+NH4]+	547.05032	212.1
[M+K]+	567.97966	212.1
[M+H-H2O]+	512.01376	197.1
[M+HCOO]-	574.01470	214.5
[M+CH3COO]-	588.03035	234.7
[M+Na-2H]-	549.99117	205.0
[M]+	529.01595	204.0
[M]-	529.01705	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.02378

214.0

[M+Na]+

552.00572

218.8

[M-H]-

528.00922

204.1

[M+NH4]+

547.05032

212.1

[M+K]+

567.97966

212.1

[M+H-H2O]+

512.01376

197.1

[M+HCOO]-

574.01470

214.5

[M+CH3COO]-

588.03035

234.7

[M+Na-2H]-

549.99117

205.0

[M]+

529.01595

204.0

[M]-

529.01705

204.0

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-(2-amino-6-oxo-1h-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

Patent stripe