CID 14146232

101901-06-8

Structural Information

Molecular Formula
C17H21NO4
SMILES
CCC1=C2C(=CC(=C1)O)C3=C(N2)C(OCC3)(CC)CC(=O)O
InChI
InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)
InChIKey
GQHWDDBALZVXBU-UHFFFAOYSA-N
Compound name
2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
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

patents stripe