CID 67090252

N-[1-[(2r,3r,4r,5r)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide

Structural Information

Molecular Formula
C41H49FN5O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1F)N2C=CC(=NC2=O)NC(=O)C)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC
InChI
InChI=1S/C41H49FN5O8P/c1-27(2)47(28(3)4)56(53-25-11-23-43)55-38-35(54-39(37(38)42)46-24-22-36(44-29(5)48)45-40(46)49)26-52-41(30-12-9-8-10-13-30,31-14-18-33(50-6)19-15-31)32-16-20-34(51-7)21-17-32/h8-10,12-22,24,27-28,35,37-39H,11,25-26H2,1-7H3,(H,44,45,48,49)/t35-,37-,38-,39-,56?/m1/s1
InChIKey
CNFKJHKDSRXNFL-UTXREMQHSA-N
Compound name
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

789.33026 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.33754 274.7
[M+Na]+ 812.31948 272.9
[M-H]- 788.32298 280.8
[M+NH4]+ 807.36408 265.1
[M+K]+ 828.29342 272.2
[M+H-H2O]+ 772.32752 251.1
[M+HCOO]- 834.32846 285.4
[M+CH3COO]- 848.34411 302.4
[M+Na-2H]- 810.30493 263.8
[M]+ 789.32971 274.6
[M]- 789.33081 274.6
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