CID 5275448

Chembl361156

Structural Information

Molecular Formula
C25H27FN2O3
SMILES
CN(C)C(=O)CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC(=CC=C3)F)C4CCCCC4
InChI
InChI=1S/C25H27FN2O3/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
JCCZIDHWCRTLMF-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(3-fluorophenyl)indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

422.20056 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20784 202.1
[M+Na]+ 445.18978 207.1
[M-H]- 421.19328 209.9
[M+NH4]+ 440.23438 212.7
[M+K]+ 461.16372 202.0
[M+H-H2O]+ 405.19782 191.5
[M+HCOO]- 467.19876 218.0
[M+CH3COO]- 481.21441 231.9
[M+Na-2H]- 443.17523 198.1
[M]+ 422.20001 200.7
[M]- 422.20111 200.7
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