CID 3084796

Cornoside

Structural Information

Molecular Formula
C14H20O8
SMILES
C1=CC(C=CC1=O)(CCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1
InChIKey
VTVARPTUBCBNJX-WJTVCTBASA-N
Compound name
4-hydroxy-4-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

23
Patents

316.1158 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12308 169.2
[M+Na]+ 339.10502 177.1
[M+NH4]+ 334.14962 174.1
[M+K]+ 355.07896 173.7
[M-H]- 315.10852 169.1
[M+Na-2H]- 337.09047 170.7
[M]+ 316.11525 169.8
[M]- 316.11635 169.8
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