CID 21150398

Desmethylacemetacin

Structural Information

Molecular Formula

C₂₀H₁₆ClNO₆

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)O)CC(=O)OCC(=O)O

InChI

InChI=1S/C20H16ClNO6/c1-11-15(9-19(26)28-10-18(24)25)16-8-14(23)6-7-17(16)22(11)20(27)12-2-4-13(21)5-3-12/h2-8,23H,9-10H2,1H3,(H,24,25)

InChIKey

MFUVPOXNHFTYBY-UHFFFAOYSA-N

Compound name

2-[2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 401.06662 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	402.073896	188.1
[M+Na]+	424.055838	197.7
[M-H]-	400.059344	193.2
[M+NH4]+	419.100443	200.2
[M+K]+	440.029778	192.7
[M+H-H2O]+	384.063880	181.4
[M+HCOO]-	446.064821	202.2
[M+CH3COO]-	460.080471	216.5
[M+Na-2H]-	422.041286	186.8
[M]+	401.06607142	196.0
[M]-	401.06716858	196.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.