CID 14112821

101901-07-9

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]+ 304.154336 170.5
[M+Na]+ 326.136278 179.2
[M-H]- 302.139784 171.7
[M+NH4]+ 321.180883 187.2
[M+K]+ 342.110218 175.0
[M+H-H2O]+ 286.144320 164.9
[M+HCOO]- 348.145261 184.4
[M+CH3COO]- 362.160911 199.1
[M+Na-2H]- 324.121726 173.8
[M]+ 303.14651142 172.2
[M]- 303.14760858 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.