CID 490079

9-[(1r,4s)-2-benzyloxy-4-phenoxy-cyclohexyl]purin-6-amine

Structural Information

Molecular Formula
C24H25N5O2
SMILES
C1C[C@H](C(C[C@H]1OC2=CC=CC=C2)OCC3=CC=CC=C3)N4C=NC5=C(N=CN=C54)N
InChI
InChI=1S/C24H25N5O2/c25-23-22-24(27-15-26-23)29(16-28-22)20-12-11-19(31-18-9-5-2-6-10-18)13-21(20)30-14-17-7-3-1-4-8-17/h1-10,15-16,19-21H,11-14H2,(H2,25,26,27)/t19-,20+,21?/m0/s1
InChIKey
NWQOGNIPTJLTPO-MCOCGALXSA-N
Compound name
9-[(1R,4S)-4-phenoxy-2-phenylmethoxycyclohexyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.20084 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.20812 198.8
[M+Na]+ 438.19006 204.8
[M-H]- 414.19356 206.2
[M+NH4]+ 433.23466 204.6
[M+K]+ 454.16400 197.2
[M+H-H2O]+ 398.19810 184.8
[M+HCOO]- 460.19904 214.8
[M+CH3COO]- 474.21469 206.1
[M+Na-2H]- 436.17551 201.0
[M]+ 415.20029 196.9
[M]- 415.20139 196.9
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.