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]+ 495.182046 205.5
[M+Na]+ 517.163988 206.0
[M-H]- 493.167494 200.8
[M+NH4]+ 512.208593 205.5
[M+K]+ 533.137928 202.7
[M+H-H2O]+ 477.172030 192.4
[M+HCOO]- 539.172971 208.0
[M+CH3COO]- 553.188621 235.8
[M+Na-2H]- 515.149436 231.6
[M]+ 494.17422142 211.3
[M]- 494.17531858 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.