CID 514274

1h-indole-6-carboxylic acid,2-(3-aminophenyl)-3-cyclopentyl-1-methyl-

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=CC(=CC=C3)N)C4CCCC4
InChI
InChI=1S/C21H22N2O2/c1-23-18-12-15(21(24)25)9-10-17(18)19(13-5-2-3-6-13)20(23)14-7-4-8-16(22)11-14/h4,7-13H,2-3,5-6,22H2,1H3,(H,24,25)
InChIKey
DCMWAFNELYFQIK-UHFFFAOYSA-N
Compound name
2-(3-aminophenyl)-3-cyclopentyl-1-methylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.16812 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 179.6
[M+Na]+ 357.15734 187.4
[M-H]- 333.16084 188.4
[M+NH4]+ 352.20194 195.5
[M+K]+ 373.13128 181.3
[M+H-H2O]+ 317.16538 171.9
[M+HCOO]- 379.16632 200.1
[M+CH3COO]- 393.18197 190.5
[M+Na-2H]- 355.14279 177.4
[M]+ 334.16757 178.3
[M]- 334.16867 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.