CID 514258

Chembl216000

Structural Information

Molecular Formula
C19H19NO3
SMILES
C1CCC(CC1)C2=C(NC3=C2C=CC(=C3)C(=O)O)C4=COC=C4
InChI
InChI=1S/C19H19NO3/c21-19(22)13-6-7-15-16(10-13)20-18(14-8-9-23-11-14)17(15)12-4-2-1-3-5-12/h6-12,20H,1-5H2,(H,21,22)
InChIKey
JTBGUPHSMQLZDS-UHFFFAOYSA-N
Compound name
3-cyclohexyl-2-(furan-3-yl)-1H-indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

309.1365 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14378 170.6
[M+Na]+ 332.12572 177.1
[M-H]- 308.12922 178.4
[M+NH4]+ 327.17032 185.4
[M+K]+ 348.09966 172.5
[M+H-H2O]+ 292.13376 163.6
[M+HCOO]- 354.13470 187.7
[M+CH3COO]- 368.15035 181.3
[M+Na-2H]- 330.11117 170.3
[M]+ 309.13595 168.1
[M]- 309.13705 168.1
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