CID 3011859

1-[3-(hydroxymethyl)-4-[(2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C17H21N2O7P
SMILES
CC1=CN(C(=O)NC1=O)CCC(CO)COP2(=O)OCC3=CC=CC=C3O2
InChI
InChI=1S/C17H21N2O7P/c1-12-8-19(17(22)18-16(12)21)7-6-13(9-20)10-24-27(23)25-11-14-4-2-3-5-15(14)26-27/h2-5,8,13,20H,6-7,9-11H2,1H3,(H,18,21,22)
InChIKey
QCYNQRGBIMRJPV-UHFFFAOYSA-N
Compound name
1-[3-(hydroxymethyl)-4-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.10864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.11592 191.1
[M+Na]+ 419.09786 198.0
[M-H]- 395.10136 193.4
[M+NH4]+ 414.14246 198.3
[M+K]+ 435.07180 197.2
[M+H-H2O]+ 379.10590 178.9
[M+HCOO]- 441.10684 209.1
[M+CH3COO]- 455.12249 216.1
[M+Na-2H]- 417.08331 192.5
[M]+ 396.10809 195.3
[M]- 396.10919 195.3
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.