CID 500515

[3-benzyl-1-[[(2,5-diaminopyrimidin-4-yl)amino]methyl]cyclobutyl]methanol

Structural Information

Molecular Formula
C17H23N5O
SMILES
C1C(CC1(CNC2=NC(=NC=C2N)N)CO)CC3=CC=CC=C3
InChI
InChI=1S/C17H23N5O/c18-14-9-20-16(19)22-15(14)21-10-17(11-23)7-13(8-17)6-12-4-2-1-3-5-12/h1-5,9,13,23H,6-8,10-11,18H2,(H3,19,20,21,22)
InChIKey
IFXKPCVKXWAAAV-UHFFFAOYSA-N
Compound name
[3-benzyl-1-[[(2,5-diaminopyrimidin-4-yl)amino]methyl]cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.19025 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.19753 179.4
[M+Na]+ 336.17947 183.3
[M-H]- 312.18297 183.6
[M+NH4]+ 331.22407 184.5
[M+K]+ 352.15341 181.3
[M+H-H2O]+ 296.18751 163.3
[M+HCOO]- 358.18845 198.3
[M+CH3COO]- 372.20410 213.9
[M+Na-2H]- 334.16492 182.7
[M]+ 313.18970 183.2
[M]- 313.19080 183.2
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.