CID 527310

Etodolac methyl ester

Structural Information

Molecular Formula
C18H23NO3
SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)OC
InChI
InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21-3)17(14)19-16(12)13/h6-8,19H,4-5,9-11H2,1-3H3
InChIKey
CRRWJZHQYUTACF-UHFFFAOYSA-N
Compound name
methyl 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

301.1678 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 171.9
[M+Na]+ 324.15702 180.4
[M-H]- 300.16052 175.3
[M+NH4]+ 319.20162 190.0
[M+K]+ 340.13096 176.8
[M+H-H2O]+ 284.16506 165.3
[M+HCOO]- 346.16600 188.3
[M+CH3COO]- 360.18165 202.5
[M+Na-2H]- 322.14247 175.8
[M]+ 301.16725 175.4
[M]- 301.16835 175.4
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

No patent data available for this compound.