CID 155802371

Pentose-bound shinorine

Structural Information

Molecular Formula
C18H28N2O12
SMILES
COC1=C(C[C@@](CC1=NCC(=O)O)(COC2C(C(C(O2)CO)O)O)O)NC(CO)C(=O)O
InChI
InChI=1S/C18H28N2O12/c1-30-15-8(19-4-12(23)24)2-18(29,3-9(15)20-10(5-21)16(27)28)7-31-17-14(26)13(25)11(6-22)32-17/h10-11,13-14,17,20-22,25-26,29H,2-7H2,1H3,(H,23,24)(H,27,28)/t10?,11?,13?,14?,17?,18-/m0/s1
InChIKey
RBCUESXEFFVEOL-LOHAKXRJSA-N
Compound name
2-[[(5R)-3-(carboxymethylimino)-5-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-2-methoxycyclohexen-1-yl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.1642 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17148 195.7
[M+Na]+ 487.15342 195.6
[M-H]- 463.15692 194.2
[M+NH4]+ 482.19802 200.9
[M+K]+ 503.12736 197.6
[M+H-H2O]+ 447.16146 190.1
[M+HCOO]- 509.16240 205.0
[M+CH3COO]- 523.17805 229.4
[M+Na-2H]- 485.13887 224.9
[M]+ 464.16365 195.9
[M]- 464.16475 195.9
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.