CID 5280372

Coniferin

Structural Information

Molecular Formula
C16H22O8
SMILES
COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
InChIKey
SFLMUHDGSQZDOW-FAOXUISGSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

49
References

1170
Patents

342.13147 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13875 176.9
[M+Na]+ 365.12069 182.1
[M-H]- 341.12419 177.6
[M+NH4]+ 360.16529 185.9
[M+K]+ 381.09463 180.0
[M+H-H2O]+ 325.12873 169.8
[M+HCOO]- 387.12967 189.3
[M+CH3COO]- 401.14532 201.6
[M+Na-2H]- 363.10614 176.0
[M]+ 342.13092 177.3
[M]- 342.13202 177.3
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

patents stripe