CID 443322

7-deoxyloganic acid

Structural Information

Molecular Formula
C16H24O9
SMILES
C[C@H]1CC[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
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)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1
InChIKey
DSXFHNSGLYXPNG-YDYVGBNJSA-N
Compound name
(1S,4aS,7S,7aR)-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

1
References

20
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 179.4
[M+Na]+ 383.13125 183.1
[M-H]- 359.13475 181.2
[M+NH4]+ 378.17585 188.8
[M+K]+ 399.10519 183.1
[M+H-H2O]+ 343.13929 174.6
[M+HCOO]- 405.14023 185.9
[M+CH3COO]- 419.15588 207.0
[M+Na-2H]- 381.11670 176.3
[M]+ 360.14148 177.4
[M]- 360.14258 177.4
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.