CID 3059326

Patrinoside-aglycone

Structural Information

Molecular Formula
C15H24O6
SMILES
CC(C)CC(=O)O[C@H]1[C@@H]2[C@@H](C[C@H]([C@H]2CO)O)C(=CO1)CO
InChI
InChI=1S/C15H24O6/c1-8(2)3-13(19)21-15-14-10(9(5-16)7-20-15)4-12(18)11(14)6-17/h7-8,10-12,14-18H,3-6H2,1-2H3/t10-,11+,12+,14+,15-/m0/s1
InChIKey
PWJFLTCGPYRIGH-PRSHDEELSA-N
Compound name
[(1S,4aR,6R,7R,7aR)-6-hydroxy-4,7-bis(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

300.1573 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16458 169.9
[M+Na]+ 323.14652 174.6
[M-H]- 299.15002 170.4
[M+NH4]+ 318.19112 184.8
[M+K]+ 339.12046 173.4
[M+H-H2O]+ 283.15456 165.2
[M+HCOO]- 345.15550 182.4
[M+CH3COO]- 359.17115 198.6
[M+Na-2H]- 321.13197 167.8
[M]+ 300.15675 170.5
[M]- 300.15785 170.5
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

patents stripe