CID 16662127

956139-16-5

Structural Information

Molecular Formula
C36H32N6O3
SMILES
C1[C@H](O[C@H](CN1C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5C=NC6=C(N=CN=C65)NC(=O)C7=CC=CC=C7)CO
InChI
InChI=1S/C36H32N6O3/c43-23-30-21-41(36(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29)22-31(45-30)42-25-39-32-33(37-24-38-34(32)42)40-35(44)26-13-5-1-6-14-26/h1-20,24-25,30-31,43H,21-23H2,(H,37,38,40,44)/t30-,31+/m0/s1
InChIKey
XFQQPEYYQOKYTE-IOWSJCHKSA-N
Compound name
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

104
Patents

596.2536 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.26088 243.0
[M+Na]+ 619.24282 260.1
[M+NH4]+ 614.28742 247.5
[M+K]+ 635.21676 253.2
[M-H]- 595.24632 253.9
[M+Na-2H]- 617.22827 255.4
[M]+ 596.25305 248.7
[M]- 596.25415 248.7
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