CID 387675

Brn 5629173

Structural Information

Molecular Formula
C18H23N5O2
SMILES
CCCCC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C=N3)COCCO
InChI
InChI=1S/C18H23N5O2/c1-2-3-4-14-5-7-15(8-6-14)21-18-19-11-16-17(22-18)23(12-20-16)13-25-10-9-24/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H,19,21,22)
InChIKey
QMABODYKRJKKHP-UHFFFAOYSA-N
Compound name
2-[[2-(4-butylanilino)purin-9-yl]methoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.18518 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.19246 180.9
[M+Na]+ 364.17440 189.1
[M-H]- 340.17790 182.2
[M+NH4]+ 359.21900 190.8
[M+K]+ 380.14834 183.0
[M+H-H2O]+ 324.18244 169.9
[M+HCOO]- 386.18338 200.3
[M+CH3COO]- 400.19903 212.1
[M+Na-2H]- 362.15985 186.2
[M]+ 341.18463 185.7
[M]- 341.18573 185.7
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

No patent data available for this compound.