CID 42636350

Azd7687

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CC1=C(N=C(C(=N1)C)C(=O)N)C2=CC=C(C=C2)C3CCC(CC3)CC(=O)O
InChI
InChI=1S/C21H25N3O3/c1-12-19(24-20(21(22)27)13(2)23-12)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-18(25)26/h7-10,14-15H,3-6,11H2,1-2H3,(H2,22,27)(H,25,26)
InChIKey
YXFNPRHZMOGREC-UHFFFAOYSA-N
Compound name
2-[4-[4-(6-carbamoyl-3,5-dimethylpyrazin-2-yl)phenyl]cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

431
Patents

367.1896 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19688 190.5
[M+Na]+ 390.17882 195.1
[M-H]- 366.18232 195.3
[M+NH4]+ 385.22342 198.4
[M+K]+ 406.15276 189.9
[M+H-H2O]+ 350.18686 180.0
[M+HCOO]- 412.18780 204.6
[M+CH3COO]- 426.20345 220.1
[M+Na-2H]- 388.16427 187.7
[M]+ 367.18905 186.2
[M]- 367.19015 186.2
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