CID 85282611

(1s,2s,4s,5s)-2,4,7-thujanetriol 4-glucoside

Structural Information

Molecular Formula

C₁₆H₂₈O₈

SMILES

CC1(CC(C2(C1C2)C(C)(C)O)O)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C16H28O8/c1-14(2,22)16-4-8(16)15(3,5-9(16)18)24-13-12(21)11(20)10(19)7(6-17)23-13/h7-13,17-22H,4-6H2,1-3H3

InChIKey

XCEFCWBOZHJCAP-UHFFFAOYSA-N

Compound name

2-[[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-2-bicyclo[3.1.0]hexanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 348.1784 Da
Monoisotopic Mass: -1.3
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]+	349.185676	171.0
[M+Na]+	371.167618	178.4
[M-H]-	347.171124	172.1
[M+NH4]+	366.212223	181.6
[M+K]+	387.141558	176.2
[M+H-H2O]+	331.175660	170.8
[M+HCOO]-	393.176601	176.7
[M+CH3COO]-	407.192251	203.9
[M+Na-2H]-	369.153066	173.9
[M]+	348.17785142	174.2
[M]-	348.17894858	174.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.