CID 138376029

709641-79-2

Structural Information

Molecular Formula
C44H53N8O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)OC1[C@@H]2[C@@H](O[C@]1(CO2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)N6C=NC7=C6N=C(NC7=O)/N=C/N(C)C
InChI
InChI=1S/C44H53N8O8P/c1-29(2)52(30(3)4)61(58-24-12-23-45)60-38-37-41(51-28-46-36-39(51)48-42(49-40(36)53)47-27-50(5)6)59-43(38,25-56-37)26-57-44(31-13-10-9-11-14-31,32-15-19-34(54-7)20-16-32)33-17-21-35(55-8)22-18-33/h9-11,13-22,27-30,37-38,41H,12,24-26H2,1-8H3,(H,48,49,53)/b47-27+/t37-,38?,41-,43-,61?/m1/s1
InChIKey
ACJXYPZQPQPGNE-YKDQZDQCSA-N
Compound name
N'-[9-[(1R,3R,4R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.3724 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.37968 290.0
[M+Na]+ 875.36162 293.4
[M+NH4]+ 870.40622 292.4
[M+K]+ 891.33556 291.8
[M-H]- 851.36512 288.0
[M+Na-2H]- 873.34707 293.4
[M]+ 852.37185 291.4
[M]- 852.37295 291.4
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.