CID 5249536

Osmundalin

Structural Information

Molecular Formula

C₁₂H₁₈O₈

SMILES

CC1C(C=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3

InChIKey

KZOPXYPPFZYEHT-UHFFFAOYSA-N

Compound name

2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 290.10016 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.10744	162.7
[M+Na]+	313.08938	168.3
[M-H]-	289.09288	165.5
[M+NH4]+	308.13398	173.0
[M+K]+	329.06332	168.8
[M+H-H2O]+	273.09742	156.4
[M+HCOO]-	335.09836	174.2
[M+CH3COO]-	349.11401	193.7
[M+Na-2H]-	311.07483	163.4
[M]+	290.09961	161.5
[M]-	290.10071	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe