CID 5275446

Chembl362834

Structural Information

Molecular Formula
C25H27ClN2O3
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC(=CC=C3)Cl)C4CCCCC4
InChI
InChI=1S/C25H27ClN2O3/c1-27(2)22(29)15-28-21-14-18(25(30)31)11-12-20(21)23(16-7-4-3-5-8-16)24(28)17-9-6-10-19(26)13-17/h6,9-14,16H,3-5,7-8,15H2,1-2H3,(H,30,31)
InChIKey
GKBQYTHQJDXOBC-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

438.17102 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17830 206.1
[M+Na]+ 461.16024 211.8
[M-H]- 437.16374 215.0
[M+NH4]+ 456.20484 217.0
[M+K]+ 477.13418 205.8
[M+H-H2O]+ 421.16828 196.9
[M+HCOO]- 483.16922 218.5
[M+CH3COO]- 497.18487 232.7
[M+Na-2H]- 459.14569 202.2
[M]+ 438.17047 208.2
[M]- 438.17157 208.2
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