CID 5272131

115365-40-7

Structural Information

Molecular Formula
C21H27ClN3O8P
SMILES
CCOC(=O)CP(=O)(NC1=CC=CC=C1)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)CCCl)O
InChI
InChI=1S/C21H27ClN3O8P/c1-2-31-19(27)13-34(30,24-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)20(28)23-21(25)29/h3-7,11,16-18,26H,2,8-10,12-13H2,1H3,(H,24,30)(H,23,28,29)/t16-,17+,18+,34?/m0/s1
InChIKey
BPMAKFMGKAGESO-QJWXHWFKSA-N
Compound name
ethyl 2-[anilino-[[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy]phosphoryl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.12244 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.12972 213.4
[M+Na]+ 538.11166 217.5
[M-H]- 514.11516 217.7
[M+NH4]+ 533.15626 216.4
[M+K]+ 554.08560 214.9
[M+H-H2O]+ 498.11970 201.8
[M+HCOO]- 560.12064 228.8
[M+CH3COO]- 574.13629 237.5
[M+Na-2H]- 536.09711 210.3
[M]+ 515.12189 219.3
[M]- 515.12299 219.3
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.