CID 9574768

Tenofovir alafenamide

Structural Information

Molecular Formula
C21H29N6O5P
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

compound 2d structure
5
Annotation Hits

608
References

4831
Patents

476.1937 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.