CID 6479032

Methyl (2s)-3-acetoxy-2-[[[(2s,3s,5r)-3-azido-5-[5-methyl-2,4-dioxo-3-[(e)-3-oxoprop-1-enyl]pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

Structural Information

Molecular Formula
C26H37N6O12PS
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](COC(=O)C)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C26H37N6O12PS/c1-16-13-32(25(38)31(22(16)35)8-7-9-33)21-12-18(28-30-27)20(44-21)15-43-45(39,42-10-11-46-24(37)26(3,4)5)29-19(23(36)40-6)14-41-17(2)34/h7-9,13,18-21H,10-12,14-15H2,1-6H3,(H,29,39)/b8-7+/t18-,19-,20+,21+,45?/m0/s1
InChIKey
ZISONXXOVKAPPA-FWCQBMIWSA-N
Compound name
methyl (2S)-3-acetyloxy-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-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.19275 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.20003 256.7
[M+Na]+ 711.18197 273.8
[M-H]- 687.18547 273.5
[M+NH4]+ 706.22657 277.5
[M+K]+ 727.15591 263.7
[M+H-H2O]+ 671.19001 246.2
[M+HCOO]- 733.19095 278.8
[M+CH3COO]- 747.20660 273.7
[M+Na-2H]- 709.16742 245.2
[M]+ 688.19220 254.1
[M]- 688.19330 254.1
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.