CID 12272836

1-propyl etodolac

Structural Information

Molecular Formula
C18H23NO3
SMILES
CCCC1(C2=C(CCO1)C3=CC=CC(=C3N2)CC)CC(=O)O
InChI
InChI=1S/C18H23NO3/c1-3-9-18(11-15(20)21)17-14(8-10-22-18)13-7-5-6-12(4-2)16(13)19-17/h5-7,19H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKey
YJAXAFPOOSEKDP-UHFFFAOYSA-N
Compound name
2-(8-ethyl-1-propyl-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

15
Patents

301.1678 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 172.0
[M+Na]+ 324.15702 180.0
[M-H]- 300.16052 174.0
[M+NH4]+ 319.20162 189.3
[M+K]+ 340.13096 175.6
[M+H-H2O]+ 284.16506 165.7
[M+HCOO]- 346.16600 187.0
[M+CH3COO]- 360.18165 200.8
[M+Na-2H]- 322.14247 175.6
[M]+ 301.16725 173.9
[M]- 301.16835 173.9
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

No patent data available for this compound.