CID 486554

1-[4-(azadiazomvinyl)-5-({[2-(2,2-dimethylpropanoylthio)ethoxy]piperidylcarbonyloxy}methyl)oxolan-2-yl]-5-methyl-1,3-dihydropyrimidine-2,4-dione

Structural Information

Molecular Formula
C22H35N6O7PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N3CCCCC3)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C22H35N6O7PS/c1-15-13-28(21(31)24-19(15)29)18-12-16(25-26-23)17(35-18)14-34-36(32,27-8-6-5-7-9-27)33-10-11-37-20(30)22(2,3)4/h13,16-18H,5-12,14H2,1-4H3,(H,24,29,31)/t16-,17+,18+,36?/m0/s1
InChIKey
XGOGZPIYUJUQNH-CGTLMYGESA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-piperidin-1-ylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2026 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.20988 224.4
[M+Na]+ 581.19182 223.5
[M-H]- 557.19532 230.0
[M+NH4]+ 576.23642 224.7
[M+K]+ 597.16576 217.3
[M+H-H2O]+ 541.19986 216.4
[M+HCOO]- 603.20080 239.5
[M+CH3COO]- 617.21645 247.0
[M+Na-2H]- 579.17727 226.9
[M]+ 558.20205 223.3
[M]- 558.20315 223.3
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.