CID 464202

2',3'-dideoxy-2',3'-didehydrothymidine 5'-[methyl (methyl,l-alaninyl)] phosphoamidate

Structural Information

Molecular Formula
C15H22N3O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC
InChI
InChI=1S/C15H22N3O8P/c1-9-7-18(15(21)16-13(9)19)12-6-5-11(26-12)8-25-27(22,24-4)17-10(2)14(20)23-3/h5-7,10-12H,8H2,1-4H3,(H,17,22)(H,16,19,21)/t10-,11-,12+,27?/m0/s1
InChIKey
IWEQJRITKLXCND-WBGMOHFBSA-N
Compound name
methyl (2S)-2-[[methoxy-[[(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

403.11444 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12172 186.5
[M+Na]+ 426.10366 192.0
[M-H]- 402.10716 189.4
[M+NH4]+ 421.14826 194.2
[M+K]+ 442.07760 193.0
[M+H-H2O]+ 386.11170 175.9
[M+HCOO]- 448.11264 209.3
[M+CH3COO]- 462.12829 221.2
[M+Na-2H]- 424.08911 185.3
[M]+ 403.11389 193.2
[M]- 403.11499 193.2
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.