CID 155802019

Hexose-shinorine

Structural Information

Molecular Formula
C19H30N2O13
SMILES
COC1=C(C[C@@](CC1=NCC(=O)OC2C(OC(C(C2O)O)O)CO)(CO)O)NC(CO)C(=O)O
InChI
InChI=1S/C19H30N2O13/c1-32-15-8(2-19(31,7-24)3-9(15)21-10(5-22)17(28)29)20-4-12(25)34-16-11(6-23)33-18(30)14(27)13(16)26/h10-11,13-14,16,18,21-24,26-27,30-31H,2-7H2,1H3,(H,28,29)/t10?,11?,13?,14?,16?,18?,19-/m0/s1
InChIKey
RUEKEQPTPAGXDH-CBTCKCDPSA-N
Compound name
3-hydroxy-2-[[(5R)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-[2-oxo-2-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyethyl]iminocyclohexen-1-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.17477 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18205 205.5
[M+Na]+ 517.16399 206.0
[M-H]- 493.16749 200.8
[M+NH4]+ 512.20859 205.5
[M+K]+ 533.13793 202.7
[M+H-H2O]+ 477.17203 192.4
[M+HCOO]- 539.17297 208.0
[M+CH3COO]- 553.18862 235.8
[M+Na-2H]- 515.14944 231.6
[M]+ 494.17422 211.3
[M]- 494.17532 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.