CID 5480666

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

Structural Information

Molecular Formula
C20H22Br2N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=C(C=C(C=C3)Br)Br
InChI
InChI=1S/C20H22Br2N3O8P/c1-11-9-25(20(28)23-18(11)26)17-7-5-14(32-17)10-31-34(29,24-12(2)19(27)30-3)33-16-6-4-13(21)8-15(16)22/h4-9,12,14,17H,10H2,1-3H3,(H,24,29)(H,23,26,28)/t12-,14-,17+,34?/m0/s1
InChIKey
HZMWOBKENUFMCQ-PSECCFLPSA-N
Compound name
methyl (2S)-2-[[(2,4-dibromophenoxy)-[[(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

620.9511 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.95838 215.8
[M+Na]+ 643.94032 221.7
[M-H]- 619.94382 223.5
[M+NH4]+ 638.98492 221.2
[M+K]+ 659.91426 209.5
[M+H-H2O]+ 603.94836 218.1
[M+HCOO]- 665.94930 229.1
[M+CH3COO]- 679.96495 247.5
[M+Na-2H]- 641.92577 213.4
[M]+ 620.95055 253.1
[M]- 620.95165 253.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.