CID 169548348

198080-43-2

Structural Information

Molecular Formula
C42H49N4O8P
SMILES
CC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C42H49N4O8P/c1-8-13-31-27-45(41(48)44-40(31)47)39-26-37(54-55(52-25-12-24-43)46(29(2)3)30(4)5)38(53-39)28-51-42(32-14-10-9-11-15-32,33-16-20-35(49-6)21-17-33)34-18-22-36(50-7)23-19-34/h9-11,14-23,27,29-30,37-39H,12,25-26,28H2,1-7H3,(H,44,47,48)
InChIKey
ZRXDOINOMXCOJB-UHFFFAOYSA-N
Compound name
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.3288 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.33608 262.1
[M+Na]+ 791.31802 268.5
[M+NH4]+ 786.36262 257.5
[M+K]+ 807.29196 260.1
[M-H]- 767.32152 254.5
[M+Na-2H]- 789.30347 259.0
[M]+ 768.32825 259.4
[M]- 768.32935 259.4
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.