PubChemLite - Hepenofovir fumarate (C18H21ClN5O4P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@]3(=O)OCC[C@H](O3)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C18H21ClN5O4P/c1-12(8-24-10-23-16-17(20)21-9-22-18(16)24)26-11-29(25)27-6-5-15(28-29)13-3-2-4-14(19)7-13/h2-4,7,9-10,12,15H,5-6,8,11H2,1H3,(H2,20,21,22)/t12-,15+,29-/m1/s1

InChIKey

GVLPONXNPMEDCT-QPHFUODRSA-N

Compound name

9-[(2R)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-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]+	438.10924	199.3
[M+Na]+	460.09118	207.1
[M-H]-	436.09468	204.5
[M+NH4]+	455.13578	205.4
[M+K]+	476.06512	204.5
[M+H-H2O]+	420.09922	185.2
[M+HCOO]-	482.10016	214.0
[M+CH3COO]-	496.11581	207.3
[M+Na-2H]-	458.07663	198.2
[M]+	437.10141	203.6
[M]-	437.10251	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.10924

199.3

[M+Na]+

460.09118

207.1

[M-H]-

436.09468

204.5

[M+NH4]+

455.13578

205.4

[M+K]+

476.06512

204.5

[M+H-H2O]+

420.09922

185.2

[M+HCOO]-

482.10016

214.0

[M+CH3COO]-

496.11581

207.3

[M+Na-2H]-

458.07663

198.2

[M]+

437.10141

203.6

[M]-

437.10251

203.6

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

Hepenofovir fumarate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe