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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.