CID 5315870

Cimidahurinine

Structural Information

Molecular Formula
C14H20O8
SMILES
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
InChIKey
QOGCASCQGJEYDO-RKQHYHRCSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.1158 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12308 169.6
[M+Na]+ 339.10502 174.9
[M-H]- 315.10852 169.3
[M+NH4]+ 334.14962 178.9
[M+K]+ 355.07896 173.0
[M+H-H2O]+ 299.11306 162.9
[M+HCOO]- 361.11400 180.9
[M+CH3COO]- 375.12965 195.1
[M+Na-2H]- 337.09047 169.2
[M]+ 316.11525 168.3
[M]- 316.11635 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.