CID 12042896

136834-22-5

Structural Information

Molecular Formula
C47H51FN7O7P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1F)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI
InChI=1S/C47H51FN7O7P/c1-31(2)55(32(3)4)63(60-27-13-26-49)62-42-39(61-46(40(42)48)54-30-52-41-43(50-29-51-44(41)54)53-45(56)33-14-9-7-10-15-33)28-59-47(34-16-11-8-12-17-34,35-18-22-37(57-5)23-19-35)36-20-24-38(58-6)25-21-36/h7-12,14-25,29-32,39-40,42,46H,13,27-28H2,1-6H3,(H,50,51,53,56)/t39-,40-,42-,46-,63?/m1/s1
InChIKey
VCCMVPDSLHFCBB-MSIRFHFKSA-N
Compound name
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

166
Patents

875.3572 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.36448 277.3
[M+Na]+ 898.34642 295.8
[M-H]- 874.34992 283.7
[M+NH4]+ 893.39102 263.6
[M+K]+ 914.32036 271.2
[M+H-H2O]+ 858.35446 252.9
[M+HCOO]- 920.35540 284.9
[M+CH3COO]- 934.37105 310.4
[M+Na-2H]- 896.33187 294.9
[M]+ 875.35665 317.0
[M]- 875.35775 317.0
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