CID 480129

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

Structural Information

Molecular Formula
C18H20N5O7P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]
InChI
InChI=1S/C18H20N5O7P/c1-10-4-3-5-12-8-27-31(26,30-16(10)12)28-9-14-13(21-22-19)6-15(29-14)23-7-11(2)17(24)20-18(23)25/h3-5,7,13-15H,6,8-9H2,1-2H3,(H,20,24,25)/t13-,14+,15+,31?/m0/s1
InChIKey
NENSOAFAVKYDHT-DOQABKHPSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-[(8-methyl-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

449.11005 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.11733 201.4
[M+Na]+ 472.09927 207.4
[M-H]- 448.10277 211.9
[M+NH4]+ 467.14387 207.4
[M+K]+ 488.07321 202.9
[M+H-H2O]+ 432.10731 193.0
[M+HCOO]- 494.10825 225.8
[M+CH3COO]- 508.12390 231.2
[M+Na-2H]- 470.08472 206.5
[M]+ 449.10950 202.4
[M]- 449.11060 202.4
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.