CID 137628654

(1r,3r,4r,7s)-7-(2-cyanoethoxy(diisopropylamino)phosphinoxy)-1-(4,4'-dimethoxytrityloxymethyl)-3-(thymin-1-yl)-2,5-dioxabicyclo(2:2:1)heptane

Structural Information

Molecular Formula
C41H49N4O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3C([C@@](O2)(CO3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C41H49N4O9P/c1-27(2)45(28(3)4)55(52-23-11-22-42)54-36-35-38(44-24-29(5)37(46)43-39(44)47)53-40(36,25-50-35)26-51-41(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/h8-10,12-21,24,27-28,35-36,38H,11,23,25-26H2,1-7H3,(H,43,46,47)/t35-,36?,38-,40-,55?/m1/s1
InChIKey
STPXOEPMLLHUDQ-DMMPMGKKSA-N
Compound name
3-[[(1R,3R,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.3237 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.33098 269.9
[M+Na]+ 795.31292 270.7
[M-H]- 771.31642 277.0
[M+NH4]+ 790.35752 264.5
[M+K]+ 811.28686 269.1
[M+H-H2O]+ 755.32096 250.3
[M+HCOO]- 817.32190 278.6
[M+CH3COO]- 831.33755 294.7
[M+Na-2H]- 793.29837 286.0
[M]+ 772.32315 272.5
[M]- 772.32425 272.5
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

No patent data available for this compound.