CID 59457769

Desethyl methyl etodolac

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 162.5
[M+Na]+ 296.12572 174.7
[M+NH4]+ 291.17032 171.6
[M+K]+ 312.09966 168.7
[M-H]- 272.12922 164.6
[M+Na-2H]- 294.11117 166.4
[M]+ 273.13595 164.9
[M]- 273.13705 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe