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
2
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]+ 425.155476 194.0
[M+Na]+ 447.137418 198.7
[M-H]- 423.140924 195.1
[M+NH4]+ 442.182023 200.4
[M+K]+ 463.111358 197.5
[M+H-H2O]+ 407.145460 186.8
[M+HCOO]- 469.146401 205.1
[M+CH3COO]- 483.162051 222.0
[M+Na-2H]- 445.122866 191.5
[M]+ 424.14765142 196.1
[M]- 424.14874858 196.1
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.