PubChemLite - Tenofovir alafenamide (C21H29N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3

InChI

InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1

InChIKey

LDEKQSIMHVQZJK-CAQYMETFSA-N

Compound name

propan-2-yl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

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]+	477.20098	210.1
[M+Na]+	499.18292	212.5
[M-H]-	475.18642	211.3
[M+NH4]+	494.22752	213.9
[M+K]+	515.15686	211.6
[M+H-H2O]+	459.19096	196.8
[M+HCOO]-	521.19190	230.4
[M+CH3COO]-	535.20755	241.6
[M+Na-2H]-	497.16837	209.0
[M]+	476.19315	215.5
[M]-	476.19425	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.20098

210.1

[M+Na]+

499.18292

212.5

[M-H]-

475.18642

211.3

[M+NH4]+

494.22752

213.9

[M+K]+

515.15686

211.6

[M+H-H2O]+

459.19096

196.8

[M+HCOO]-

521.19190

230.4

[M+CH3COO]-

535.20755

241.6

[M+Na-2H]-

497.16837

209.0

[M]+

476.19315

215.5

[M]-

476.19425

215.5

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

Tenofovir alafenamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe