CID 451815

134963-32-9

Structural Information

Molecular Formula
C54H52N6O4
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)N1CCCC1
InChI
InChI=1S/C54H52N6O4/c1-61-45-29-25-41(26-30-45)53(39-17-7-3-8-18-39,40-19-9-4-10-20-40)58-50-49-51(56-37-55-50)60(38-57-49)52-48(59-33-15-16-34-59)35-47(64-52)36-63-54(42-21-11-5-12-22-42,43-23-13-6-14-24-43)44-27-31-46(62-2)32-28-44/h3-14,17-32,37-38,47-48,52H,15-16,33-36H2,1-2H3,(H,55,56,58)/t47-,48+,52+/m0/s1
InChIKey
YGFDRZUCFRUOTP-WHCCNUDUSA-N
Compound name
9-[(2R,3R,5S)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-pyrrolidin-1-yloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.405 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.41228 258.0
[M+Na]+ 871.39422 254.4
[M-H]- 847.39772 277.1
[M+NH4]+ 866.43882 245.1
[M+K]+ 887.36816 249.7
[M+H-H2O]+ 831.40226 241.6
[M+HCOO]- 893.40320 263.3
[M+CH3COO]- 907.41885 257.6
[M+Na-2H]- 869.37967 252.8
[M]+ 848.40445 255.1
[M]- 848.40555 255.1
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.