CID 5275444

Chembl178126

Structural Information

Molecular Formula
C25H28N2O3
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC=CC=C3)C4CCCCC4
InChI
InChI=1S/C25H28N2O3/c1-26(2)22(28)16-27-21-15-19(25(29)30)13-14-20(21)23(17-9-5-3-6-10-17)24(27)18-11-7-4-8-12-18/h4,7-8,11-15,17H,3,5-6,9-10,16H2,1-2H3,(H,29,30)
InChIKey
JRFGDLNYJGJONH-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

11
Patents

404.21 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.21728 198.6
[M+Na]+ 427.19922 202.6
[M-H]- 403.20272 207.4
[M+NH4]+ 422.24382 209.7
[M+K]+ 443.17316 198.0
[M+H-H2O]+ 387.20726 188.7
[M+HCOO]- 449.20820 215.6
[M+CH3COO]- 463.22385 228.0
[M+Na-2H]- 425.18467 195.9
[M]+ 404.20945 197.7
[M]- 404.21055 197.7
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