PubChemLite - [[(1s,2s,4r)-4-(6-amino-2-chloro-purin-9-yl)-1-ethynyl-2-hydroxy-cyclopentyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate (C13H17ClN5O11P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H17ClN5O11P3/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

LXGBTCMVIBRPTE-UVPNAGLESA-N

Compound name

[[(1S,2S,4R)-4-(6-amino-2-chloropurin-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]+	547.98988	205.8
[M+Na]+	569.97182	211.6
[M-H]-	545.97532	196.3
[M+NH4]+	565.01642	204.4
[M+K]+	585.94576	204.1
[M+H-H2O]+	529.97986	189.4
[M+HCOO]-	591.98080	207.0
[M+CH3COO]-	605.99645	237.3
[M+Na-2H]-	567.95727	198.4
[M]+	546.98205	197.0
[M]-	546.98315	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.98988

205.8

[M+Na]+

569.97182

211.6

[M-H]-

545.97532

196.3

[M+NH4]+

565.01642

204.4

[M+K]+

585.94576

204.1

[M+H-H2O]+

529.97986

189.4

[M+HCOO]-

591.98080

207.0

[M+CH3COO]-

605.99645

237.3

[M+Na-2H]-

567.95727

198.4

[M]+

546.98205

197.0

[M]-

546.98315

197.0

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-(6-amino-2-chloro-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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