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 249.4
[M+Na]+ 791.31802 251.7
[M-H]- 767.32152 251.5
[M+NH4]+ 786.36262 242.3
[M+K]+ 807.29196 246.2
[M+H-H2O]+ 751.32606 226.9
[M+HCOO]- 813.32700 253.0
[M+CH3COO]- 827.34265 283.2
[M+Na-2H]- 789.30347 238.6
[M]+ 768.32825 243.7
[M]- 768.32935 243.7
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.