CID 131751393

(1s,2s,4r,5s,7s)-2,5,7-fenchanetriol 2-o-b-d-glucoside

Structural Information

Molecular Formula

C₁₆H₂₈O₈

SMILES

CC1(C2C(CC(C2O)(C1OC3C(C(C(C(O3)CO)O)O)O)C)O)C

InChI

InChI=1S/C16H28O8/c1-15(2)8-6(18)4-16(3,12(8)22)14(15)24-13-11(21)10(20)9(19)7(5-17)23-13/h6-14,17-22H,4-5H2,1-3H3

InChIKey

QSWGTHMJOKIYMV-UHFFFAOYSA-N

Compound name

2-[(5,7-dihydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)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: -1.2
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	176.6
[M+Na]+	371.167618	183.2
[M-H]-	347.171124	175.9
[M+NH4]+	366.212223	194.4
[M+K]+	387.141558	180.9
[M+H-H2O]+	331.175660	176.3
[M+HCOO]-	393.176601	183.5
[M+CH3COO]-	407.192251	203.3
[M+Na-2H]-	369.153066	175.4
[M]+	348.17785142	176.2
[M]-	348.17894858	176.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.