CID 47642

Indomethacin salicylate

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC=C4C(=O)O

InChI

InChI=1S/C26H20ClNO6/c1-15-20(14-24(29)34-23-6-4-3-5-19(23)26(31)32)21-13-18(33-2)11-12-22(21)28(15)25(30)16-7-9-17(27)10-8-16/h3-13H,14H2,1-2H3,(H,31,32)

InChIKey

ZMVHVVYABPAONG-UHFFFAOYSA-N

Compound name

2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 477.0979 Da
Monoisotopic Mass: 5.7
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]+	478.10518	210.6
[M+Na]+	500.08712	219.6
[M-H]-	476.09062	219.9
[M+NH4]+	495.13172	219.7
[M+K]+	516.06106	214.4
[M+H-H2O]+	460.09516	201.6
[M+HCOO]-	522.09610	225.1
[M+CH3COO]-	536.11175	233.6
[M+Na-2H]-	498.07257	208.0
[M]+	477.09735	219.9
[M]-	477.09845	219.9

Literature stripe

Patent stripe