CID 389756

Nsc686351

Structural Information

Molecular Formula
C45H46F5N4O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=CC(=NC5=O)OC6=C(C(=C(C(=C6F)F)F)F)F
InChI
InChI=1S/C45H46F5N4O8P/c1-27(2)54(28(3)4)63(59-24-10-22-51)62-34-25-37(53-23-21-36(52-44(53)55)61-43-41(49)39(47)38(46)40(48)42(43)50)60-35(34)26-58-45(29-11-8-7-9-12-29,30-13-17-32(56-5)18-14-30)31-15-19-33(57-6)20-16-31/h7-9,11-21,23,27-28,34-35,37H,10,24-26H2,1-6H3
InChIKey
CZSJJZRYBZZKAH-UHFFFAOYSA-N
Compound name
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(2,3,4,5,6-pentafluorophenoxy)pyrimidin-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

896.29736 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.30464 291.2
[M+Na]+ 919.28658 292.4
[M-H]- 895.29008 295.3
[M+NH4]+ 914.33118 278.1
[M+K]+ 935.26052 289.3
[M+H-H2O]+ 879.29462 263.7
[M+HCOO]- 941.29556 297.1
[M+CH3COO]- 955.31121 315.3
[M+Na-2H]- 917.27203 276.1
[M]+ 896.29681 289.0
[M]- 896.29791 289.0
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.