PubChemLite - Indomethacin farnesil (C34H40ClNO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3/b24-11+,25-19+

InChIKey

CFIGYZZVJNJVDQ-LMJOQDENSA-N

Compound name

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

Related CIDs

2D Structure

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]+	562.27188	244.0
[M+Na]+	584.25382	248.9
[M-H]-	560.25732	249.3
[M+NH4]+	579.29842	250.9
[M+K]+	600.22776	240.8
[M+H-H2O]+	544.26186	235.1
[M+HCOO]-	606.26280	254.3
[M+CH3COO]-	620.27845	255.0
[M+Na-2H]-	582.23927	233.7
[M]+	561.26405	254.5
[M]-	561.26515	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.27188

244.0

[M+Na]+

584.25382

248.9

[M-H]-

560.25732

249.3

[M+NH4]+

579.29842

250.9

[M+K]+

600.22776

240.8

[M+H-H2O]+

544.26186

235.1

[M+HCOO]-

606.26280

254.3

[M+CH3COO]-

620.27845

255.0

[M+Na-2H]-

582.23927

233.7

[M]+

561.26405

254.5

[M]-

561.26515

254.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Indomethacin farnesil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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