CID 14112821

7-hydroxyetodolac

Structural Information

Molecular Formula
C17H21NO4
SMILES
CCC1=C(C=CC2=C1NC3=C2CCOC3(CC)CC(=O)O)O
InChI
InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKey
LOALFJPXZIHKNH-UHFFFAOYSA-N
Compound name
2-(1,8-diethyl-7-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.5
[M+Na]+ 326.13628 179.2
[M-H]- 302.13978 171.7
[M+NH4]+ 321.18088 187.2
[M+K]+ 342.11022 175.0
[M+H-H2O]+ 286.14432 164.9
[M+HCOO]- 348.14526 184.4
[M+CH3COO]- 362.16091 199.1
[M+Na-2H]- 324.12173 173.8
[M]+ 303.14651 172.2
[M]- 303.14761 172.2
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

No patent data available for this compound.