CID 11318887

4h-1,3,2-benzodioxaphosphorin-8-propanoic acid, 2-[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]-, phenylmethyl ester, 2-oxide

Structural Information

Molecular Formula
C27H27N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C(=CC=C4)CCC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C27H27N2O9P/c1-18-14-29(27(32)28-26(18)31)23-12-11-22(37-23)17-36-39(33)35-16-21-9-5-8-20(25(21)38-39)10-13-24(30)34-15-19-6-3-2-4-7-19/h2-9,11-12,14,22-23H,10,13,15-17H2,1H3,(H,28,31,32)/t22-,23+,39?/m0/s1
InChIKey
GBYQHFBLLASMDK-CJUNLVLCSA-N
Compound name
benzyl 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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.14545 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.15273 228.6
[M+Na]+ 577.13467 233.6
[M-H]- 553.13817 238.8
[M+NH4]+ 572.17927 229.1
[M+K]+ 593.10861 234.3
[M+H-H2O]+ 537.14271 214.2
[M+HCOO]- 599.14365 245.3
[M+CH3COO]- 613.15930 246.9
[M+Na-2H]- 575.12012 224.9
[M]+ 554.14490 234.2
[M]- 554.14600 234.2
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.