CID 45276387

Oxa-01

Structural Information

Molecular Formula
C21H20ClN5O2
SMILES
C1CC(CCC1C2=NC(=C3N2C=CN=C3N)C4=CC5=C(N4)C(=CC=C5)Cl)C(=O)O
InChI
InChI=1S/C21H20ClN5O2/c22-14-3-1-2-13-10-15(25-16(13)14)17-18-19(23)24-8-9-27(18)20(26-17)11-4-6-12(7-5-11)21(28)29/h1-3,8-12,25H,4-7H2,(H2,23,24)(H,28,29)
InChIKey
UXCAKZGNKOZXBM-UHFFFAOYSA-N
Compound name
4-[8-amino-1-(7-chloro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

72
Patents

409.13055 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13783 194.8
[M+Na]+ 432.11977 209.4
[M+NH4]+ 427.16437 201.4
[M+K]+ 448.09371 206.0
[M-H]- 408.12327 198.9
[M+Na-2H]- 430.10522 200.4
[M]+ 409.13000 198.2
[M]- 409.13110 198.2
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

patents stripe