CID 16076181

Chembl215329

Structural Information

Molecular Formula
C20H21NO3
SMILES
CC1=C(N(C2=C1C=C(C=C2)C(=O)O)C3CCCCC3)C4=COC=C4
InChI
InChI=1S/C20H21NO3/c1-13-17-11-14(20(22)23)7-8-18(17)21(16-5-3-2-4-6-16)19(13)15-9-10-24-12-15/h7-12,16H,2-6H2,1H3,(H,22,23)
InChIKey
XJFQNIWFGNODNT-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-3-methylindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

323.15213 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.159406 175.5
[M+Na]+ 346.141348 182.9
[M-H]- 322.144854 184.9
[M+NH4]+ 341.185953 190.8
[M+K]+ 362.115288 179.0
[M+H-H2O]+ 306.149390 168.3
[M+HCOO]- 368.150331 193.8
[M+CH3COO]- 382.165981 186.8
[M+Na-2H]- 344.126796 174.3
[M]+ 323.15158142 175.6
[M]- 323.15267858 175.6
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

No patent data available for this compound.