CID 514286

1h-indole-1-acetic acid, 6-carboxy-3-cyclohexyl-2-(2-pyridinyl)-

Structural Information

Molecular Formula
C22H22N2O4
SMILES
C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)O)C4=CC=CC=N4
InChI
InChI=1S/C22H22N2O4/c25-19(26)13-24-18-12-15(22(27)28)9-10-16(18)20(14-6-2-1-3-7-14)21(24)17-8-4-5-11-23-17/h4-5,8-12,14H,1-3,6-7,13H2,(H,25,26)(H,27,28)
InChIKey
CNNQXDWMBNWNGD-UHFFFAOYSA-N
Compound name
1-(carboxymethyl)-3-cyclohexyl-2-pyridin-2-ylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.15796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.165236 188.9
[M+Na]+ 401.147178 194.3
[M-H]- 377.150684 194.2
[M+NH4]+ 396.191783 198.6
[M+K]+ 417.121118 188.6
[M+H-H2O]+ 361.155220 179.2
[M+HCOO]- 423.156161 202.8
[M+CH3COO]- 437.171811 197.1
[M+Na-2H]- 399.132626 187.6
[M]+ 378.15741142 186.7
[M]- 378.15850858 186.7
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.