CID 5272134

115365-30-5

Structural Information

Molecular Formula
C19H22ClN2O9P
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCl)COP(=O)(C(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C19H22ClN2O9P/c20-7-6-13-9-22(18(25)21-17(13)24)16-8-14(23)15(31-16)11-30-32(27,28)19(26)29-10-12-4-2-1-3-5-12/h1-5,9,14-16,23H,6-8,10-11H2,(H,27,28)(H,21,24,25)/t14-,15+,16+/m0/s1
InChIKey
QFBVZOHVLJFYMK-ARFHVFGLSA-N
Compound name
[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenylmethoxycarbonylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.07513 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.08241 202.4
[M+Na]+ 511.06435 207.7
[M-H]- 487.06785 205.9
[M+NH4]+ 506.10895 206.1
[M+K]+ 527.03829 205.5
[M+H-H2O]+ 471.07239 191.7
[M+HCOO]- 533.07333 216.2
[M+CH3COO]- 547.08898 226.6
[M+Na-2H]- 509.04980 199.6
[M]+ 488.07458 208.0
[M]- 488.07568 208.0
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.