CID 500510

[1-[[(2-amino-6-chloro-5-methoxy-pyrimidin-4-yl)amino]methyl]-3-phenethyl-cyclobutyl]methanol

Structural Information

Molecular Formula
C19H25ClN4O2
SMILES
COC1=C(N=C(N=C1Cl)N)NCC2(CC(C2)CCC3=CC=CC=C3)CO
InChI
InChI=1S/C19H25ClN4O2/c1-26-15-16(20)23-18(21)24-17(15)22-11-19(12-25)9-14(10-19)8-7-13-5-3-2-4-6-13/h2-6,14,25H,7-12H2,1H3,(H3,21,22,23,24)
InChIKey
KIZVNJAQMYLTHK-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-6-chloro-5-methoxypyrimidin-4-yl)amino]methyl]-3-(2-phenylethyl)cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.1666 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.17388 189.3
[M+Na]+ 399.15582 194.8
[M-H]- 375.15932 193.7
[M+NH4]+ 394.20042 193.7
[M+K]+ 415.12976 191.6
[M+H-H2O]+ 359.16386 174.2
[M+HCOO]- 421.16480 203.2
[M+CH3COO]- 435.18045 221.7
[M+Na-2H]- 397.14127 191.4
[M]+ 376.16605 199.2
[M]- 376.16715 199.2
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.