CID 480130

Cylo-(3,5-methylsaligenyl)-5'-o-(3'-azido-3'-deoxythymidinyl)-phosphate

Structural Information

Molecular Formula
C19H22N5O7P
SMILES
CC1=CC(=C2C(=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])C
InChI
InChI=1S/C19H22N5O7P/c1-10-4-11(2)17-13(5-10)8-28-32(27,31-17)29-9-15-14(22-23-20)6-16(30-15)24-7-12(3)18(25)21-19(24)26/h4-5,7,14-16H,6,8-9H2,1-3H3,(H,21,25,26)/t14-,15+,16+,32?/m0/s1
InChIKey
HAJKPDSCDDZPTJ-QSAGFENZSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-[(6,8-dimethyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12567 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13295 207.2
[M+Na]+ 486.11489 213.6
[M-H]- 462.11839 217.8
[M+NH4]+ 481.15949 212.8
[M+K]+ 502.08883 208.8
[M+H-H2O]+ 446.12293 198.8
[M+HCOO]- 508.12387 231.1
[M+CH3COO]- 522.13952 235.5
[M+Na-2H]- 484.10034 211.1
[M]+ 463.12512 208.9
[M]- 463.12622 208.9
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.