CID 11018061

Einecs 286-938-3

Structural Information

Molecular Formula
C37H36ClN2O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(O)OC6=CC=CC=C6Cl
InChI
InChI=1S/C37H36ClN2O10P/c1-24-22-40(36(42)39-35(24)41)34-21-32(50-51(43,44)49-31-12-8-7-11-30(31)38)33(48-34)23-47-37(25-9-5-4-6-10-25,26-13-17-28(45-2)18-14-26)27-15-19-29(46-3)20-16-27/h4-20,22,32-34H,21,23H2,1-3H3,(H,43,44)(H,39,41,42)/t32-,33+,34+/m0/s1
InChIKey
CNTTXPPJTUCOOJ-LBFZIJHGSA-N
Compound name
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.1796 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.18688 262.4
[M+Na]+ 757.16882 263.9
[M-H]- 733.17232 275.3
[M+NH4]+ 752.21342 254.8
[M+K]+ 773.14276 263.8
[M+H-H2O]+ 717.17686 245.5
[M+HCOO]- 779.17780 272.5
[M+CH3COO]- 793.19345 275.3
[M+Na-2H]- 755.15427 258.3
[M]+ 734.17905 269.1
[M]- 734.18015 269.1
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.