CID 4490284

7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Structural Information

Molecular Formula
C16H24O9
SMILES
CC1CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)
InChIKey
DSXFHNSGLYXPNG-UHFFFAOYSA-N
Compound name
7-methyl-1-[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

1
References

24
Patents

360.14203 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14931 179.6
[M+Na]+ 383.13125 185.1
[M+NH4]+ 378.17585 182.8
[M+K]+ 399.10519 187.4
[M-H]- 359.13475 180.1
[M+Na-2H]- 381.11670 175.1
[M]+ 360.14148 179.7
[M]- 360.14258 179.7
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