CID 16115021

1-[(2r,5s)-5-[[(2s)-8-(2,2-dimethyl-4h-1,3-benzodioxin-8-yl)-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C27H27N2O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO[P@]3(=O)OCC4=C(O3)C(=CC=C4)C5=CC=CC6=C5OC(OC6)(C)C
InChI
InChI=1S/C27H27N2O9P/c1-16-12-29(26(31)28-25(16)30)22-11-10-19(36-22)15-35-39(32)34-14-18-7-5-9-21(24(18)38-39)20-8-4-6-17-13-33-27(2,3)37-23(17)20/h4-12,19,22H,13-15H2,1-3H3,(H,28,30,31)/t19-,22+,39-/m0/s1
InChIKey
CCBOYGOTQIYLJA-UEPOBXHLSA-N
Compound name
1-[(2R,5S)-5-[[(2S)-8-(2,2-dimethyl-4H-1,3-benzodioxin-8-yl)-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.14545 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.15273 232.3
[M+Na]+ 577.13467 240.3
[M-H]- 553.13817 244.9
[M+NH4]+ 572.17927 233.6
[M+K]+ 593.10861 243.2
[M+H-H2O]+ 537.14271 218.0
[M+HCOO]- 599.14365 244.1
[M+CH3COO]- 613.15930 239.1
[M+Na-2H]- 575.12012 229.5
[M]+ 554.14490 237.6
[M]- 554.14600 237.6
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.