CID 163040

Aucubigenin

Structural Information

Molecular Formula
C9H12O4
SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O
InChI
InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1
InChIKey
BACWCXKATFIVFS-JQCXWYLXSA-N
Compound name
(1R,4aR,5S,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

24
Patents

184.07356 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 136.0
[M+Na]+ 207.062778 144.1
[M-H]- 183.066284 137.6
[M+NH4]+ 202.107383 155.8
[M+K]+ 223.036718 142.2
[M+H-H2O]+ 167.070820 132.0
[M+HCOO]- 229.071761 153.7
[M+CH3COO]- 243.087411 173.7
[M+Na-2H]- 205.048226 140.7
[M]+ 184.07301142 134.7
[M]- 184.07410858 134.7
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