CID 46926360

Pf-04620110

Structural Information

Molecular Formula
C21H24N4O4
SMILES
C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)N3CCOC4=NC=NC(=C4C3=O)N
InChI
InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)
InChIKey
GEVVQZHMFVFGLN-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

28
Patents

396.17975 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.18703 200.2
[M+Na]+ 419.16897 209.8
[M+NH4]+ 414.21357 204.3
[M+K]+ 435.14291 205.7
[M-H]- 395.17247 204.3
[M+Na-2H]- 417.15442 203.3
[M]+ 396.17920 202.4
[M]- 396.18030 202.4
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

patents stripe