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

literature stripe

Patent stripe

patents stripe