CID 59457769

109518-47-0

Structural Information

Molecular Formula

C₁₆H₁₉NO₃

SMILES

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

InChI

InChI=1S/C16H19NO3/c1-3-10-5-4-6-11-12-7-8-20-16(2,9-13(18)19)15(12)17-14(10)11/h4-6,17H,3,7-9H2,1-2H3,(H,18,19)

InChIKey

FCSFORLYLNCXPD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 273.1365 Da
Monoisotopic Mass: 2.3
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]+	274.143776	162.7
[M+Na]+	296.125718	171.7
[M-H]-	272.129224	165.2
[M+NH4]+	291.170323	181.2
[M+K]+	312.099658	167.7
[M+H-H2O]+	256.133760	156.8
[M+HCOO]-	318.134701	178.4
[M+CH3COO]-	332.150351	174.1
[M+Na-2H]-	294.111166	167.4
[M]+	273.13595142	164.0
[M]-	273.13704858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe