CID 451818

134934-47-7

Structural Information

Molecular Formula
C55H54N6O4
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)[C@H]6[C@@H](C[C@H](O6)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=C(C=C9)OC)N1CCCCC1
InChI
InChI=1S/C55H54N6O4/c1-62-46-30-26-42(27-31-46)54(40-18-8-3-9-19-40,41-20-10-4-11-21-41)59-51-50-52(57-38-56-51)61(39-58-50)53-49(60-34-16-7-17-35-60)36-48(65-53)37-64-55(43-22-12-5-13-23-43,44-24-14-6-15-25-44)45-28-32-47(63-2)33-29-45/h3-6,8-15,18-33,38-39,48-49,53H,7,16-17,34-37H2,1-2H3,(H,56,57,59)/t48-,49+,53+/m0/s1
InChIKey
GXHKUQGWLHBIFY-PFHCAROJSA-N
Compound name
9-[(2R,3R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-piperidin-1-yloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

862.42065 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.42793 266.2
[M+Na]+ 885.40987 261.3
[M-H]- 861.41337 283.0
[M+NH4]+ 880.45447 250.3
[M+K]+ 901.38381 255.6
[M+H-H2O]+ 845.41791 246.7
[M+HCOO]- 907.41885 268.4
[M+CH3COO]- 921.43450 263.9
[M+Na-2H]- 883.39532 262.5
[M]+ 862.42010 260.4
[M]- 862.42120 260.4
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