CID 6479028

Methyl 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]acetate

Structural Information

Molecular Formula
C23H33N6O10PS
SMILES
CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NCC(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C23H33N6O10PS/c1-15-13-29(22(34)28(20(15)32)7-6-8-30)18-11-16(26-27-24)17(39-18)14-38-40(35,25-12-19(31)36-5)37-9-10-41-21(33)23(2,3)4/h6-8,13,16-18H,9-12,14H2,1-5H3,(H,25,35)/b7-6+/t16-,17+,18+,40?/m0/s1
InChIKey
IVUPYKFDHUJIPK-SNXHPBNJSA-N
Compound name
methyl 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]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.17163 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.17891 245.0
[M+Na]+ 639.16085 262.4
[M-H]- 615.16435 258.3
[M+NH4]+ 634.20545 261.4
[M+K]+ 655.13479 250.5
[M+H-H2O]+ 599.16889 233.4
[M+HCOO]- 661.16983 273.0
[M+CH3COO]- 675.18548 261.4
[M+Na-2H]- 637.14630 233.6
[M]+ 616.17108 240.9
[M]- 616.17218 240.9
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.