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]+ 379.16524 188.9
[M+Na]+ 401.14718 194.3
[M-H]- 377.15068 194.2
[M+NH4]+ 396.19178 198.6
[M+K]+ 417.12112 188.6
[M+H-H2O]+ 361.15522 179.2
[M+HCOO]- 423.15616 202.8
[M+CH3COO]- 437.17181 197.1
[M+Na-2H]- 399.13263 187.6
[M]+ 378.15741 186.7
[M]- 378.15851 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.