CID 131769951

Ns00117177

Structural Information

Molecular Formula
C19H24N2O9
SMILES
CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C19H24N2O9/c1-8(22)20-4-3-9-7-21-11-6-13(12(28-2)5-10(9)11)29-19-16(25)14(23)15(24)17(30-19)18(26)27/h5-7,14-17,19,21,23-25H,3-4H2,1-2H3,(H,20,22)(H,26,27)
InChIKey
BIRHYNBRXCOXLU-UHFFFAOYSA-N
Compound name
6-[[3-(2-acetamidoethyl)-5-methoxy-1H-indol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1482 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.15548 197.0
[M+Na]+ 447.13742 203.4
[M+NH4]+ 442.18202 198.2
[M+K]+ 463.11136 205.3
[M-H]- 423.14092 196.0
[M+Na-2H]- 445.12287 194.4
[M]+ 424.14765 196.8
[M]- 424.14875 196.8
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.