CID 11386155

N-[[3-(b-d-glucopyranosyloxy)-2,3-dihydro-2-oxo-1h-indol-3-yl]acetyl]aspartic acid

Structural Information

Molecular Formula
C20H24N2O12
SMILES
C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/t10-,11+,14+,15-,16+,18-,20?/m0/s1
InChIKey
ANAVISFXAGVRIA-VSHICFTDSA-N
Compound name
(2S)-2-[[2-[2-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

484.13293 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.14021 200.7
[M+Na]+ 507.12215 201.2
[M-H]- 483.12565 197.8
[M+NH4]+ 502.16675 204.0
[M+K]+ 523.09609 202.3
[M+H-H2O]+ 467.13019 195.3
[M+HCOO]- 529.13113 204.4
[M+CH3COO]- 543.14678 229.7
[M+Na-2H]- 505.10760 220.1
[M]+ 484.13238 211.3
[M]- 484.13348 211.3
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.