CID 486552

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

Structural Information

Molecular Formula
C23H31N6O7PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC3=CC=CC=C3)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C23H31N6O7PS/c1-15-13-29(22(32)25-20(15)30)19-12-17(26-28-24)18(36-19)14-35-37(33,27-16-8-6-5-7-9-16)34-10-11-38-21(31)23(2,3)4/h5-9,13,17-19H,10-12,14H2,1-4H3,(H,27,33)(H,25,30,32)/t17-,18+,19+,37?/m0/s1
InChIKey
ZLSOBBKZHHOXAY-MRPAQEQASA-N
Compound name
S-[2-[anilino-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.17126 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.17854 226.6
[M+Na]+ 589.16048 226.9
[M-H]- 565.16398 234.2
[M+NH4]+ 584.20508 227.5
[M+K]+ 605.13442 220.3
[M+H-H2O]+ 549.16852 217.9
[M+HCOO]- 611.16946 247.4
[M+CH3COO]- 625.18511 251.0
[M+Na-2H]- 587.14593 231.6
[M]+ 566.17071 228.4
[M]- 566.17181 228.4
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.