CID 161667440

709641-79-2

Structural Information

Molecular Formula
C44H53N8O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[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=CN(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)/t37-,38+,41-,43-,61?/m1/s1
InChIKey
ACJXYPZQPQPGNE-KPKUBJDASA-N
Compound name
N'-[9-[(1R,3R,4R,7S)-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 281.1
[M+Na]+ 875.36162 287.4
[M-H]- 851.36512 276.5
[M+NH4]+ 870.40622 282.9
[M+K]+ 891.33556 281.9
[M+H-H2O]+ 835.36966 264.0
[M+HCOO]- 897.37060 283.5
[M+CH3COO]- 911.38625 285.8
[M+Na-2H]- 873.34707 287.3
[M]+ 852.37185 307.3
[M]- 852.37295 307.3
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.