CID 11282687

3-[2-[[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-8-yl]propanoic acid

Structural Information

Molecular Formula
C20H21N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C(=CC=C4)CCC(=O)O
InChI
InChI=1S/C20H21N2O9P/c1-12-9-22(20(26)21-19(12)25)16-7-6-15(30-16)11-29-32(27)28-10-14-4-2-3-13(18(14)31-32)5-8-17(23)24/h2-4,6-7,9,15-16H,5,8,10-11H2,1H3,(H,23,24)(H,21,25,26)/t15-,16+,32?/m0/s1
InChIKey
DTKOIKTXZRVBFB-YXOIUOLKSA-N
Compound name
3-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-8-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.09848 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10576 204.0
[M+Na]+ 487.08770 210.8
[M-H]- 463.09120 210.6
[M+NH4]+ 482.13230 208.4
[M+K]+ 503.06164 211.6
[M+H-H2O]+ 447.09574 192.4
[M+HCOO]- 509.09668 220.8
[M+CH3COO]- 523.11233 229.1
[M+Na-2H]- 485.07315 202.1
[M]+ 464.09793 209.2
[M]- 464.09903 209.2
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.