CID 496875

Nsc701203

Structural Information

Molecular Formula
C26H41N2O9P
SMILES
CCCCCCC(=O)COP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OCC(=O)CCCCCC
InChI
InChI=1S/C26H41N2O9P/c1-4-6-8-10-12-21(29)17-34-38(33,35-18-22(30)13-11-9-7-5-2)36-19-23-14-15-24(37-23)28-16-20(3)25(31)27-26(28)32/h14-16,23-24H,4-13,17-19H2,1-3H3,(H,27,31,32)/t23-,24+/m0/s1
InChIKey
LRAZMHCVTCIPIP-BJKOFHAPSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl bis(2-oxooctyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.25494 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26222 232.1
[M+Na]+ 579.24416 233.5
[M-H]- 555.24766 232.9
[M+NH4]+ 574.28876 222.2
[M+K]+ 595.21810 232.5
[M+H-H2O]+ 539.25220 219.9
[M+HCOO]- 601.25314 250.4
[M+CH3COO]- 615.26879 249.7
[M+Na-2H]- 577.22961 225.5
[M]+ 556.25439 244.0
[M]- 556.25549 244.0
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.