CID 6480930

Chembl439848

Structural Information

Molecular Formula
C25H29N3O4
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CN=C(C=C3)OC)C4CCCCC4
InChI
InChI=1S/C25H29N3O4/c1-27(2)22(29)15-28-20-13-17(25(30)31)9-11-19(20)23(16-7-5-4-6-8-16)24(28)18-10-12-21(32-3)26-14-18/h9-14,16H,4-8,15H2,1-3H3,(H,30,31)
InChIKey
MOJSVBXNKNPZGA-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(6-methoxypyridin-3-yl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

435.21582 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.22310 205.4
[M+Na]+ 458.20504 209.8
[M-H]- 434.20854 213.1
[M+NH4]+ 453.24964 213.9
[M+K]+ 474.17898 205.9
[M+H-H2O]+ 418.21308 194.6
[M+HCOO]- 480.21402 221.1
[M+CH3COO]- 494.22967 234.1
[M+Na-2H]- 456.19049 202.3
[M]+ 435.21527 206.8
[M]- 435.21637 206.8
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