CID 514292

1h-indole-1-acetic acid,2-(5-bromo-2-pyridinyl)-6-carboxy-3-cyclohexyl-

Structural Information

Molecular Formula
C22H21BrN2O4
SMILES
C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)O)C4=NC=C(C=C4)Br
InChI
InChI=1S/C22H21BrN2O4/c23-15-7-9-17(24-11-15)21-20(13-4-2-1-3-5-13)16-8-6-14(22(28)29)10-18(16)25(21)12-19(26)27/h6-11,13H,1-5,12H2,(H,26,27)(H,28,29)
InChIKey
YJNYUOSXUYHKFB-UHFFFAOYSA-N
Compound name
2-(5-bromopyridin-2-yl)-1-(carboxymethyl)-3-cyclohexylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

456.06848 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07576 200.7
[M+Na]+ 479.05770 208.9
[M-H]- 455.06120 208.4
[M+NH4]+ 474.10230 211.5
[M+K]+ 495.03164 196.6
[M+H-H2O]+ 439.06574 198.1
[M+HCOO]- 501.06668 212.4
[M+CH3COO]- 515.08233 210.1
[M+Na-2H]- 477.04315 199.5
[M]+ 456.06793 217.4
[M]- 456.06903 217.4
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

patents stripe