CID 475869

2',3'-didehydro-2',3'-dideoxythymidine-5'-(3-bromophenyl methoxyalaninylphosphate)

Structural Information

Molecular Formula
C20H23BrN3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC(=CC=C3)Br
InChI
InChI=1S/C20H23BrN3O8P/c1-12-10-24(20(27)22-18(12)25)17-8-7-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-5-14(21)9-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13-,16-,17+,33?/m0/s1
InChIKey
YJPIIRBZUGBDKT-MIOXLMGNSA-N
Compound name
methyl (2S)-2-[[(3-bromophenoxy)-[[(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

3
References

0
Patents

543.0406 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.04788 216.7
[M+Na]+ 566.02982 223.4
[M-H]- 542.03332 224.6
[M+NH4]+ 561.07442 222.2
[M+K]+ 582.00376 215.5
[M+H-H2O]+ 526.03786 210.4
[M+HCOO]- 588.03880 235.7
[M+CH3COO]- 602.05445 239.8
[M+Na-2H]- 564.01527 214.7
[M]+ 543.04005 240.0
[M]- 543.04115 240.0
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.