CID 69195316

1-isopropyl etodolac

Structural Information

Molecular Formula
C18H23NO3
SMILES
CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC(=O)O)C(C)C
InChI
InChI=1S/C18H23NO3/c1-4-12-6-5-7-13-14-8-9-22-18(11(2)3,10-15(20)21)17(14)19-16(12)13/h5-7,11,19H,4,8-10H2,1-3H3,(H,20,21)
InChIKey
ZYYZBAXQYNUZCT-UHFFFAOYSA-N
Compound name
2-(8-ethyl-1-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

0
References

14
Patents

301.1678 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.175076 172.3
[M+Na]+ 324.157018 180.0
[M-H]- 300.160524 174.4
[M+NH4]+ 319.201623 189.5
[M+K]+ 340.130958 176.2
[M+H-H2O]+ 284.165060 166.3
[M+HCOO]- 346.166001 186.2
[M+CH3COO]- 360.181651 201.7
[M+Na-2H]- 322.142466 174.7
[M]+ 301.16725142 173.6
[M]- 301.16834858 173.6
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