CID 13009021

206055-79-0

Structural Information

Molecular Formula
C48H52N7O8P
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=C(N=CN=C76)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C48H52N7O8P/c1-32(2)55(33(3)4)64(61-27-13-26-49)63-42-41-46(54-31-52-40-43(50-30-51-44(40)54)53-45(56)34-14-9-7-10-15-34)62-47(42,28-59-41)29-60-48(35-16-11-8-12-17-35,36-18-22-38(57-5)23-19-36)37-20-24-39(58-6)25-21-37/h7-12,14-25,30-33,41-42,46H,13,27-29H2,1-6H3,(H,50,51,53,56)/t41-,42+,46-,47-,64?/m1/s1
InChIKey
HPIDKMAOZZZGOP-LIUGLABVSA-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]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

885.3615 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.36878 279.6
[M+Na]+ 908.35072 287.2
[M-H]- 884.35422 276.1
[M+NH4]+ 903.39532 282.1
[M+K]+ 924.32466 280.9
[M+H-H2O]+ 868.35876 261.7
[M+HCOO]- 930.35970 282.7
[M+CH3COO]- 944.37535 285.0
[M+Na-2H]- 906.33617 284.8
[M]+ 885.36095 307.9
[M]- 885.36205 307.9
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