CID 451478

134934-48-8

Structural Information

Molecular Formula
C54H52N6O5
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)N1CCOCC1
InChI
InChI=1S/C54H52N6O5/c1-61-45-27-23-41(24-28-45)53(39-15-7-3-8-16-39,40-17-9-4-10-18-40)58-50-49-51(56-37-55-50)60(38-57-49)52-48(59-31-33-63-34-32-59)35-47(65-52)36-64-54(42-19-11-5-12-20-42,43-21-13-6-14-22-43)44-25-29-46(62-2)30-26-44/h3-30,37-38,47-48,52H,31-36H2,1-2H3,(H,55,56,58)/t47-,48+,52+/m0/s1
InChIKey
RBLGRFBUZQTZLH-WHCCNUDUSA-N
Compound name
9-[(2R,3R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-morpholin-4-yloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.3999 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.40718 262.8
[M+Na]+ 887.38912 258.5
[M-H]- 863.39262 280.4
[M+NH4]+ 882.43372 245.8
[M+K]+ 903.36306 255.0
[M+H-H2O]+ 847.39716 244.2
[M+HCOO]- 909.39810 264.7
[M+CH3COO]- 923.41375 261.1
[M+Na-2H]- 885.37457 259.6
[M]+ 864.39935 258.5
[M]- 864.40045 258.5
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

No patent data available for this compound.