CID 3308

Etodolac

Structural Information

Molecular Formula

C₁₇H₂₁NO₃

SMILES

CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O

InChI

InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)

InChIKey

NNYBQONXHNTVIJ-UHFFFAOYSA-N

Compound name

2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 764
References: 58841
Patents: 287.15213 Da
Monoisotopic Mass: 2.8
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]+	288.15941	167.4
[M+Na]+	310.14135	175.9
[M-H]-	286.14485	169.6
[M+NH4]+	305.18595	185.3
[M+K]+	326.11529	171.7
[M+H-H2O]+	270.14939	161.3
[M+HCOO]-	332.15033	182.7
[M+CH3COO]-	346.16598	197.8
[M+Na-2H]-	308.12680	171.5
[M]+	287.15158	169.0
[M]-	287.15268	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe