CID 476805

[(2r,3r,4s,5r,6s)-3,4,5-triacetoxy-6-[2-[[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-[2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylethoxy]phosphoryl]oxyethylsulfanyl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C34H50N5O21PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCS[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OCCS[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C34H50N5O21PS2/c1-15-11-39(34(49)36-31(15)48)24-10-20(37-38-35)22(58-24)14-54-61(50,52-6-8-62-32-27(47)26(46)25(45)21(12-40)59-32)53-7-9-63-33-30(57-19(5)44)29(56-18(4)43)28(55-17(3)42)23(60-33)13-51-16(2)41/h11,20-30,32-33,40,45-47H,6-10,12-14H2,1-5H3,(H,36,48,49)/t20-,21+,22+,23+,24+,25+,26-,27+,28+,29-,30+,32-,33-,61?/m0/s1
InChIKey
GJEHPHJUSLUFIJ-VZXKDYGYSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]phosphoryl]oxyethylsulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

959.2177 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 960.22498 281.1
[M+Na]+ 982.20692 283.4
[M-H]- 958.21042 283.4
[M+NH4]+ 977.25152 284.3
[M+K]+ 998.18086 278.5
[M+H-H2O]+ 942.21496 274.7
[M+HCOO]- 1004.2159 284.9
[M+CH3COO]- 1018.2316 287.6
[M+Na-2H]- 980.19237 310.3
[M]+ 959.21715 305.9
[M]- 959.21825 305.9
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.