CID 6479038

N-piperidino-o-(s-pivaloyl-2-thioethyl)-(3'-azido-3'-deoxythymidin-5'-yl), phosphate

Structural Information

Molecular Formula
C25H37N6O8PS
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N3CCCCC3)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C25H37N6O8PS/c1-18-16-31(24(35)30(22(18)33)11-8-12-32)21-15-19(27-28-26)20(39-21)17-38-40(36,29-9-6-5-7-10-29)37-13-14-41-23(34)25(2,3)4/h8,11-12,16,19-21H,5-7,9-10,13-15,17H2,1-4H3/b11-8+/t19-,20+,21+,40?/m0/s1
InChIKey
PQKOPZIYSUFNSC-TZJYVZOYSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-dioxo-3-[(E)-3-oxoprop-1-enyl]pyrimidin-1-yl]oxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.21313 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.22041 238.7
[M+Na]+ 635.20235 237.7
[M-H]- 611.20585 245.4
[M+NH4]+ 630.24695 237.4
[M+K]+ 651.17629 231.4
[M+H-H2O]+ 595.21039 230.2
[M+HCOO]- 657.21133 254.6
[M+CH3COO]- 671.22698 259.0
[M+Na-2H]- 633.18780 240.5
[M]+ 612.21258 240.4
[M]- 612.21368 240.4
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.