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]+ 324.15941 175.5
[M+Na]+ 346.14135 182.9
[M-H]- 322.14485 184.9
[M+NH4]+ 341.18595 190.8
[M+K]+ 362.11529 179.0
[M+H-H2O]+ 306.14939 168.3
[M+HCOO]- 368.15033 193.8
[M+CH3COO]- 382.16598 186.8
[M+Na-2H]- 344.12680 174.3
[M]+ 323.15158 175.6
[M]- 323.15268 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.