CID 135459663

2-amino-9-[(1r,2r,4s)-2,4-dibenzyloxycyclohexyl]purin-6-ol

Structural Information

Molecular Formula
C25H27N5O3
SMILES
C1C[C@H]([C@@H](C[C@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C4N=C(NC5=O)N
InChI
InChI=1S/C25H27N5O3/c26-25-28-23-22(24(31)29-25)27-16-30(23)20-12-11-19(32-14-17-7-3-1-4-8-17)13-21(20)33-15-18-9-5-2-6-10-18/h1-10,16,19-21H,11-15H2,(H3,26,28,29,31)/t19-,20+,21+/m0/s1
InChIKey
DPHFGSUXRWNQAY-PWRODBHTSA-N
Compound name
2-amino-9-[(1R,2R,4S)-2,4-bis(phenylmethoxy)cyclohexyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2114 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.21868 206.0
[M+Na]+ 468.20062 211.9
[M-H]- 444.20412 212.5
[M+NH4]+ 463.24522 210.0
[M+K]+ 484.17456 203.7
[M+H-H2O]+ 428.20866 192.4
[M+HCOO]- 490.20960 220.4
[M+CH3COO]- 504.22525 212.4
[M+Na-2H]- 466.18607 206.9
[M]+ 445.21085 203.9
[M]- 445.21195 203.9
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.