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 271.0
[M+Na]+ 783.31292 270.6
[M-H]- 759.31642 277.8
[M+NH4]+ 778.35752 262.3
[M+K]+ 799.28686 269.7
[M+H-H2O]+ 743.32096 248.8
[M+HCOO]- 805.32190 281.2
[M+CH3COO]- 819.33755 293.0
[M+Na-2H]- 781.29837 263.3
[M]+ 760.32315 271.5
[M]- 760.32425 271.5
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

patents stripe