CID 514289

1h-indole-6-carboxylic acid, 2-(5-bromo-2-pyridinyl)-3-cyclohexyl-1-(2-hydroxy-2-imino-1-methylethyl)-

Structural Information

Molecular Formula
C23H24BrN3O3
SMILES
CC(C(=O)N)N1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=NC=C(C=C3)Br)C4CCCCC4
InChI
InChI=1S/C23H24BrN3O3/c1-13(22(25)28)27-19-11-15(23(29)30)7-9-17(19)20(14-5-3-2-4-6-14)21(27)18-10-8-16(24)12-26-18/h7-14H,2-6H2,1H3,(H2,25,28)(H,29,30)
InChIKey
VMVIUTVSHNBETH-UHFFFAOYSA-N
Compound name
1-(1-amino-1-oxopropan-2-yl)-2-(5-bromopyridin-2-yl)-3-cyclohexylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.1001 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.10738 205.6
[M+Na]+ 492.08932 212.8
[M-H]- 468.09282 213.9
[M+NH4]+ 487.13392 216.0
[M+K]+ 508.06326 200.4
[M+H-H2O]+ 452.09736 202.4
[M+HCOO]- 514.09830 217.7
[M+CH3COO]- 528.11395 214.4
[M+Na-2H]- 490.07477 202.9
[M]+ 469.09955 221.0
[M]- 469.10065 221.0
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.