CID 514268

1h-indole-6-carboxylic acid,2-(6-amino-2-pyridinyl)-3-cyclohexyl-1-methyl-

Structural Information

Molecular Formula
C21H23N3O2
SMILES
CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=NC(=CC=C3)N)C4CCCCC4
InChI
InChI=1S/C21H23N3O2/c1-24-17-12-14(21(25)26)10-11-15(17)19(13-6-3-2-4-7-13)20(24)16-8-5-9-18(22)23-16/h5,8-13H,2-4,6-7H2,1H3,(H2,22,23)(H,25,26)
InChIKey
UODKBKXROPULDZ-UHFFFAOYSA-N
Compound name
2-(6-aminopyridin-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.17902 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18630 184.3
[M+Na]+ 372.16824 191.3
[M-H]- 348.17174 190.9
[M+NH4]+ 367.21284 196.1
[M+K]+ 388.14218 184.7
[M+H-H2O]+ 332.17628 174.5
[M+HCOO]- 394.17722 201.0
[M+CH3COO]- 408.19287 193.5
[M+Na-2H]- 370.15369 183.7
[M]+ 349.17847 181.0
[M]- 349.17957 181.0
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.