PubChemLite - 1199809-32-9 (C16H23FN5O6P)

Structural Information

Molecular Formula

SMILES

CCOC1=NC(=NC2=C1N=CN2[C@H]3[C@]([C@H]4[C@H](O3)CO[P@](=O)(O4)OC(C)C)(C)F)N

InChI

InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11-,14-,16-,29+/m1/s1

InChIKey

PVRFQJIRERYGTQ-DSQUMVBZSA-N

Compound name

9-[(2S,4aR,6R,7R,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine

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]+	432.14428	195.9
[M+Na]+	454.12622	205.2
[M-H]-	430.12972	199.3
[M+NH4]+	449.17082	205.6
[M+K]+	470.10016	206.6
[M+H-H2O]+	414.13426	185.0
[M+HCOO]-	476.13520	212.0
[M+CH3COO]-	490.15085	230.1
[M+Na-2H]-	452.11167	193.8
[M]+	431.13645	202.1
[M]-	431.13755	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.14428

195.9

[M+Na]+

454.12622

205.2

[M-H]-

430.12972

199.3

[M+NH4]+

449.17082

205.6

[M+K]+

470.10016

206.6

[M+H-H2O]+

414.13426

185.0

[M+HCOO]-

476.13520

212.0

[M+CH3COO]-

490.15085

230.1

[M+Na-2H]-

452.11167

193.8

[M]+

431.13645

202.1

[M]-

431.13755

202.1

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

1199809-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe