CID 16076848

(+/-)-cis-phosphonic acid, [[[(1s,2r)-2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2-phenylcyclopropyl]methoxy]methyl]-, bis(1-methylethyl) ester

Structural Information

Molecular Formula
C22H31N2O6P
SMILES
CC1=CN(C(=O)NC1=O)[C@@]2(C[C@@H]2COCP(=O)(OC(C)C)OC(C)C)C3=CC=CC=C3
InChI
InChI=1S/C22H31N2O6P/c1-15(2)29-31(27,30-16(3)4)14-28-13-19-11-22(19,18-9-7-6-8-10-18)24-12-17(5)20(25)23-21(24)26/h6-10,12,15-16,19H,11,13-14H2,1-5H3,(H,23,25,26)/t19-,22+/m1/s1
InChIKey
ZIEMKTDADJOSIV-KNQAVFIVSA-N
Compound name
1-[(1R,2S)-2-[di(propan-2-yloxy)phosphorylmethoxymethyl]-1-phenylcyclopropyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19928 208.5
[M+Na]+ 473.18122 215.7
[M-H]- 449.18472 213.6
[M+NH4]+ 468.22582 211.8
[M+K]+ 489.15516 212.3
[M+H-H2O]+ 433.18926 197.8
[M+HCOO]- 495.19020 228.8
[M+CH3COO]- 509.20585 231.9
[M+Na-2H]- 471.16667 206.3
[M]+ 450.19145 217.8
[M]- 450.19255 217.8
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.