CID 514278

3-cyclopentyl-1-methyl-2-(6-methyl-3-pyridyl)indole-6-carboxylic acid

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CC1=NC=C(C=C1)C2=C(C3=C(N2C)C=C(C=C3)C(=O)O)C4CCCC4
InChI
InChI=1S/C21H22N2O2/c1-13-7-8-16(12-22-13)20-19(14-5-3-4-6-14)17-10-9-15(21(24)25)11-18(17)23(20)2/h7-12,14H,3-6H2,1-2H3,(H,24,25)
InChIKey
MCSKTNTWKVPVCT-UHFFFAOYSA-N
Compound name
3-cyclopentyl-1-methyl-2-(6-methylpyridin-3-yl)indole-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 180.5
[M+Na]+ 357.15734 189.3
[M-H]- 333.16084 188.5
[M+NH4]+ 352.20194 195.6
[M+K]+ 373.13128 183.2
[M+H-H2O]+ 317.16538 172.1
[M+HCOO]- 379.16632 199.2
[M+CH3COO]- 393.18197 191.4
[M+Na-2H]- 355.14279 178.2
[M]+ 334.16757 181.2
[M]- 334.16867 181.2
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.