CID 152284

1,8-diethyl-1,3,4,9-tetrahydro-7-hydroxypyrano(3,4-b)indole-1-acetic acid

Structural Information

Molecular Formula
C17H21NO4
SMILES
CCC1=C(C=CC2=C1NC3=C2CCOC3CC(=O)OCC)O
InChI
InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-14(9-15(20)21-4-2)17(12)18-16(10)11/h5-6,14,18-19H,3-4,7-9H2,1-2H3
InChIKey
BNGNNVRYQCALDO-UHFFFAOYSA-N
Compound name
ethyl 2-(8-ethyl-7-hydroxy-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15434 170.6
[M+Na]+ 326.13628 178.7
[M-H]- 302.13978 172.9
[M+NH4]+ 321.18088 186.0
[M+K]+ 342.11022 175.2
[M+H-H2O]+ 286.14432 164.2
[M+HCOO]- 348.14526 186.0
[M+CH3COO]- 362.16091 201.1
[M+Na-2H]- 324.12173 173.0
[M]+ 303.14651 173.6
[M]- 303.14761 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

No patent data available for this compound.