CID 9832450

Cytidine, n-benzoyl-5'-o-[bis(4-methoxyphenyl)phenylmethyl]-2'-deoxy-, 3'-[2-cyanoethyl n,n-bis(1-methylethyl)phosphoramidite]

Structural Information

Molecular Formula
C46H52N5O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6
InChI
InChI=1S/C46H52N5O8P/c1-32(2)51(33(3)4)60(57-29-13-27-47)59-40-30-43(50-28-26-42(49-45(50)53)48-44(52)34-14-9-7-10-15-34)58-41(40)31-56-46(35-16-11-8-12-17-35,36-18-22-38(54-5)23-19-36)37-20-24-39(55-6)25-21-37/h7-12,14-26,28,32-33,40-41,43H,13,29-31H2,1-6H3,(H,48,49,52,53)/t40-,41+,43+,60?/m0/s1
InChIKey
PGTNFMKLGRFZDX-SALLYJDFSA-N
Compound name
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

833.35535 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.362626 282.6
[M+Na]+ 856.344568 278.8
[M-H]- 832.348074 290.8
[M+NH4]+ 851.389173 270.2
[M+K]+ 872.318508 277.2
[M+H-H2O]+ 816.352610 258.3
[M+HCOO]- 878.353551 292.9
[M+CH3COO]- 892.369201 306.4
[M+Na-2H]- 854.330016 272.4
[M]+ 833.35480142 280.9
[M]- 833.35589858 280.9
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