CID 6480928

Chembl363830

Structural Information

Molecular Formula
C24H27N3O3
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CN=CC=C3)C4CCCCC4
InChI
InChI=1S/C24H27N3O3/c1-26(2)21(28)15-27-20-13-17(24(29)30)10-11-19(20)22(16-7-4-3-5-8-16)23(27)18-9-6-12-25-14-18/h6,9-14,16H,3-5,7-8,15H2,1-2H3,(H,29,30)
InChIKey
VEBIARNTXNHODZ-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-pyridin-3-ylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

405.20523 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.21251 198.1
[M+Na]+ 428.19445 202.5
[M-H]- 404.19795 205.7
[M+NH4]+ 423.23905 207.7
[M+K]+ 444.16839 197.8
[M+H-H2O]+ 388.20249 187.4
[M+HCOO]- 450.20343 214.1
[M+CH3COO]- 464.21908 227.8
[M+Na-2H]- 426.17990 196.1
[M]+ 405.20468 197.4
[M]- 405.20578 197.4
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