CID 85232975

(1s,2s,4s,5s)-2,4-thujanediol 4-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C16H28O7
SMILES
CC(C)C12CC1C(CC2O)(C)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3
InChIKey
HVTLBEUPVKSBIB-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[(4-hydroxy-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl)oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1835 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.190776 168.8
[M+Na]+ 355.172718 176.4
[M-H]- 331.176224 171.2
[M+NH4]+ 350.217323 180.7
[M+K]+ 371.146658 174.2
[M+H-H2O]+ 315.180760 167.7
[M+HCOO]- 377.181701 176.5
[M+CH3COO]- 391.197351 203.7
[M+Na-2H]- 353.158166 169.1
[M]+ 332.18295142 171.9
[M]- 332.18404858 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.