CID 5480670

2',3'-didehydro-2',3'-dideoxythymidine 5'-[4-ethylphenyl (methyl,l-alaninyl)] phosphoamidate

Structural Information

Molecular Formula
C22H28N3O8P
SMILES
CCC1=CC=C(C=C1)OP(=O)(N[C@@H](C)C(=O)OC)OC[C@@H]2C=C[C@@H](O2)N3C=C(C(=O)NC3=O)C
InChI
InChI=1S/C22H28N3O8P/c1-5-16-6-8-17(9-7-16)33-34(29,24-15(3)21(27)30-4)31-13-18-10-11-19(32-18)25-12-14(2)20(26)23-22(25)28/h6-12,15,18-19H,5,13H2,1-4H3,(H,24,29)(H,23,26,28)/t15-,18-,19+,34?/m0/s1
InChIKey
SNRKPUYOWJQMEI-MGXAGPCCSA-N
Compound name
methyl (2S)-2-[[(4-ethylphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.1614 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.16868 212.1
[M+Na]+ 516.15062 216.0
[M-H]- 492.15412 217.9
[M+NH4]+ 511.19522 215.6
[M+K]+ 532.12456 215.9
[M+H-H2O]+ 476.15866 199.6
[M+HCOO]- 538.15960 233.5
[M+CH3COO]- 552.17525 239.5
[M+Na-2H]- 514.13607 208.8
[M]+ 493.16085 218.5
[M]- 493.16195 218.5
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.