CID 89640

Loganic acid

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
4
Annotation Hits

83
References

288
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 182.1
[M+Na]+ 399.12615 185.8
[M-H]- 375.12965 182.8
[M+NH4]+ 394.17075 190.2
[M+K]+ 415.10009 186.0
[M+H-H2O]+ 359.13419 177.4
[M+HCOO]- 421.13513 187.1
[M+CH3COO]- 435.15078 209.5
[M+Na-2H]- 397.11160 178.3
[M]+ 376.13638 180.3
[M]- 376.13748 180.3
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.