CID 9940288

98796-51-1

Structural Information

Molecular Formula
C40H49N4O8P
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(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C40H49N4O8P/c1-27(2)44(28(3)4)53(50-23-11-22-41)52-35-24-37(43-25-29(5)38(45)42-39(43)46)51-36(35)26-49-40(30-12-9-8-10-13-30,31-14-18-33(47-6)19-15-31)32-16-20-34(48-7)21-17-32/h8-10,12-21,25,27-28,35-37H,11,23-24,26H2,1-7H3,(H,42,45,46)/t35-,36+,37+,53?/m0/s1
InChIKey
UNOTXUFIWPRZJX-CEXSRUIHSA-N
Compound name
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-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

136
Patents

744.3288 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.33608 269.4
[M+Na]+ 767.31802 278.0
[M+NH4]+ 762.36262 266.7
[M+K]+ 783.29196 272.5
[M-H]- 743.32152 268.1
[M+Na-2H]- 765.30347 270.9
[M]+ 744.32825 269.1
[M]- 744.32935 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

literature stripe

Patent stripe

patents stripe