CID 385201

Nsc676315

Structural Information

Molecular Formula
C21H25N5O2
SMILES
CC(=O)OCC1(CC(C1)CCC2=CC=CC=C2)CNC3=NC(=NC=C3C#N)N
InChI
InChI=1S/C21H25N5O2/c1-15(27)28-14-21(13-25-19-18(11-22)12-24-20(23)26-19)9-17(10-21)8-7-16-5-3-2-4-6-16/h2-6,12,17H,7-10,13-14H2,1H3,(H3,23,24,25,26)
InChIKey
OIYTUSWXTFVUAE-UHFFFAOYSA-N
Compound name
[1-[[(2-amino-5-cyanopyrimidin-4-yl)amino]methyl]-3-(2-phenylethyl)cyclobutyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

379.20084 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.20812 193.1
[M+Na]+ 402.19006 197.7
[M-H]- 378.19356 196.3
[M+NH4]+ 397.23466 195.5
[M+K]+ 418.16400 196.4
[M+H-H2O]+ 362.19810 170.7
[M+HCOO]- 424.19904 207.4
[M+CH3COO]- 438.21469 233.1
[M+Na-2H]- 400.17551 193.7
[M]+ 379.20029 194.9
[M]- 379.20139 194.9
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

patents stripe