CID 89640

Loganate

Structural Information

Molecular Formula
C16H24O10
SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
InChIKey
JNNGEAWILNVFFD-CDJYTOATSA-N
Compound name
(1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

83
References

238
Patents

376.13693 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14421 182.3
[M+Na]+ 399.12615 187.1
[M+NH4]+ 394.17075 184.5
[M+K]+ 415.10009 190.5
[M-H]- 375.12965 181.9
[M+Na-2H]- 397.11160 176.6
[M]+ 376.13638 182.0
[M]- 376.13748 182.0
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