CID 6479027

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]propanoate

Structural Information

Molecular Formula
C24H35N6O10PS
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](C)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C24H35N6O10PS/c1-15-13-30(23(35)29(20(15)32)8-7-9-31)19-12-17(26-28-25)18(40-19)14-39-41(36,27-16(2)21(33)37-6)38-10-11-42-22(34)24(3,4)5/h7-9,13,16-19H,10-12,14H2,1-6H3,(H,27,36)/b8-7+/t16-,17-,18+,19+,41?/m0/s1
InChIKey
DDVRUIQGCAFTAP-OGLOEWRFSA-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.1873 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.19458 247.0
[M+Na]+ 653.17652 264.6
[M-H]- 629.18002 261.3
[M+NH4]+ 648.22112 264.8
[M+K]+ 669.15046 253.7
[M+H-H2O]+ 613.18456 235.9
[M+HCOO]- 675.18550 272.2
[M+CH3COO]- 689.20115 264.8
[M+Na-2H]- 651.16197 235.9
[M]+ 630.18675 243.1
[M]- 630.18785 243.1
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.