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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.18568 176.6
[M+Na]+ 371.16762 183.2
[M-H]- 347.17112 175.9
[M+NH4]+ 366.21222 194.4
[M+K]+ 387.14156 180.9
[M+H-H2O]+ 331.17566 176.3
[M+HCOO]- 393.17660 183.5
[M+CH3COO]- 407.19225 203.3
[M+Na-2H]- 369.15307 175.4
[M]+ 348.17785 176.2
[M]- 348.17895 176.2
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.