CID 73707588

Chebi:125369

Structural Information

Molecular Formula
C16H20N2O7
SMILES
C1=CC2=C(C=C1OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=CN2)CCN
InChI
InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16,18-21H,3-4,17H2,(H,22,23)/t11-,12-,13+,14-,16?/m0/s1
InChIKey
QALKNDMLQRCLGT-AKFOCJAPSA-N
Compound name
(2S,3S,4S,5R)-6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.12704 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13432 179.9
[M+Na]+ 375.11626 187.7
[M+NH4]+ 370.16086 183.1
[M+K]+ 391.09020 188.3
[M-H]- 351.11976 180.2
[M+Na-2H]- 373.10171 179.0
[M]+ 352.12649 180.4
[M]- 352.12759 180.4
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.