CID 57348004

134031-86-0

Structural Information

Molecular Formula
C40H49N4O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N(C(C)C)C(C)C)OCCC#N)OC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
InChI
InChI=1S/C40H49N4O9P/c1-27(2)44(28(3)4)54(47,50-23-11-22-41)51-26-36-35(24-37(52-36)43-25-29(5)38(45)42-39(43)46)53-40(30-12-9-8-10-13-30,31-14-18-33(48-6)19-15-31)32-16-20-34(49-7)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+,54?/m0/s1
InChIKey
BEMDXQXSHVUENL-JYQXRUAGSA-N
Compound name
3-[[(2R,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[di(propan-2-yl)amino]phosphoryl]oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.3237 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.33098 268.4
[M+Na]+ 783.31292 276.4
[M+NH4]+ 778.35752 264.9
[M+K]+ 799.28686 272.0
[M-H]- 759.31642 266.2
[M+Na-2H]- 781.29837 270.1
[M]+ 760.32315 267.8
[M]- 760.32425 267.8
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.