CID 500513

[1-[[(2-amino-5-bromo-pyrimidin-4-yl)amino]methyl]-3-phenethyl-cyclobutyl]methanol

Structural Information

Molecular Formula
C18H23BrN4O
SMILES
C1C(CC1(CNC2=NC(=NC=C2Br)N)CO)CCC3=CC=CC=C3
InChI
InChI=1S/C18H23BrN4O/c19-15-10-21-17(20)23-16(15)22-11-18(12-24)8-14(9-18)7-6-13-4-2-1-3-5-13/h1-5,10,14,24H,6-9,11-12H2,(H3,20,21,22,23)
InChIKey
UXIMLLBWSIUELH-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-5-bromopyrimidin-4-yl)amino]methyl]-3-(2-phenylethyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.10553 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.11281 178.6
[M+Na]+ 413.09475 185.3
[M-H]- 389.09825 185.2
[M+NH4]+ 408.13935 185.5
[M+K]+ 429.06869 175.1
[M+H-H2O]+ 373.10279 169.5
[M+HCOO]- 435.10373 194.8
[M+CH3COO]- 449.11938 219.6
[M+Na-2H]- 411.08020 183.5
[M]+ 390.10498 202.0
[M]- 390.10608 202.0
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.