CID 6479031

Methyl (2s)-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]-3-[tert-butyl(dimethyl)silyl]oxy-propanoate

Structural Information

Molecular Formula
C30H49N6O11PSSi
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](CO[Si](C)(C)C(C)(C)C)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C30H49N6O11PSSi/c1-20-17-36(28(41)35(25(20)38)12-11-13-37)24-16-21(32-34-31)23(47-24)19-45-48(42,44-14-15-49-27(40)29(2,3)4)33-22(26(39)43-8)18-46-50(9,10)30(5,6)7/h11-13,17,21-24H,14-16,18-19H2,1-10H3,(H,33,42)/b12-11+/t21-,22-,23+,24+,48?/m0/s1
InChIKey
QFJURKGFNJDPCK-GIGLHDDMSA-N
Compound name
methyl (2S)-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]-3-[tert-butyl(dimethyl)silyl]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

760.2687 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.27598 263.8
[M+Na]+ 783.25792 279.2
[M-H]- 759.26142 281.3
[M+NH4]+ 778.30252 284.9
[M+K]+ 799.23186 274.0
[M+H-H2O]+ 743.26596 249.1
[M+HCOO]- 805.26690 287.3
[M+CH3COO]- 819.28255 285.4
[M+Na-2H]- 781.24337 251.1
[M]+ 760.26815 264.2
[M]- 760.26925 264.2
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.