CID 513232

4h-1,3,2-benzodioxaphosphin-4-acetic acid, 5-chloro-2-[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]-, ethyl ester, 2-oxide

Structural Information

Molecular Formula
C21H22ClN2O9P
SMILES
CCOC(=O)CC1C2=C(C=CC=C2Cl)OP(=O)(O1)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C
InChI
InChI=1S/C21H22ClN2O9P/c1-3-29-18(25)9-16-19-14(22)5-4-6-15(19)32-34(28,33-16)30-11-13-7-8-17(31-13)24-10-12(2)20(26)23-21(24)27/h4-8,10,13,16-17H,3,9,11H2,1-2H3,(H,23,26,27)/t13-,16?,17+,34?/m0/s1
InChIKey
YOLJQHZMNWACNZ-XNVRKGIBSA-N
Compound name
ethyl 2-[5-chloro-2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.07513 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.08241 212.0
[M+Na]+ 535.06435 220.5
[M-H]- 511.06785 220.4
[M+NH4]+ 530.10895 216.7
[M+K]+ 551.03829 220.8
[M+H-H2O]+ 495.07239 201.0
[M+HCOO]- 557.07333 225.6
[M+CH3COO]- 571.08898 238.0
[M+Na-2H]- 533.04980 209.4
[M]+ 512.07458 222.0
[M]- 512.07568 222.0
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.