CID 12272840

8-isopropyl etodolac

Structural Information

Molecular Formula
C18H23NO3
SMILES
CCC1(C2=C(CCO1)C3=C(N2)C(=CC=C3)C(C)C)CC(=O)O
InChI
InChI=1S/C18H23NO3/c1-4-18(10-15(20)21)17-14(8-9-22-18)13-7-5-6-12(11(2)3)16(13)19-17/h5-7,11,19H,4,8-10H2,1-3H3,(H,20,21)
InChIKey
JHGYMRJCQPQYJB-UHFFFAOYSA-N
Compound name
2-(1-ethyl-8-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
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 171.4
[M+Na]+ 324.15702 182.7
[M+NH4]+ 319.20162 179.9
[M+K]+ 340.13096 177.1
[M-H]- 300.16052 173.1
[M+Na-2H]- 322.14247 174.4
[M]+ 301.16725 173.5
[M]- 301.16835 173.5
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