CID 16662131

956139-18-7

Structural Information

Molecular Formula
C38H37ClN7O4P
SMILES
CN(C)P(=O)(OC[C@@H]1CN(C[C@@H](O1)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)Cl
InChI
InChI=1S/C38H37ClN7O4P/c1-44(2)51(39,48)49-25-32-23-45(38(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)24-33(50-32)46-27-42-34-35(40-26-41-36(34)46)43-37(47)28-15-7-3-8-16-28/h3-22,26-27,32-33H,23-25H2,1-2H3,(H,40,41,43,47)/t32-,33+,51?/m0/s1
InChIKey
HRNHOEBQNIMEGD-RJFDGRJRSA-N
Compound name
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

721.23334 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.24062 261.4
[M+Na]+ 744.22256 276.3
[M+NH4]+ 739.26716 264.4
[M+K]+ 760.19650 271.1
[M-H]- 720.22606 272.0
[M+Na-2H]- 742.20801 273.2
[M]+ 721.23279 266.8
[M]- 721.23389 266.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe