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

literature stripe

Patent stripe

patents stripe