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

3
Patents

300.1573 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.164576 169.9
[M+Na]+ 323.146518 174.6
[M-H]- 299.150024 170.4
[M+NH4]+ 318.191123 184.8
[M+K]+ 339.120458 173.4
[M+H-H2O]+ 283.154560 165.2
[M+HCOO]- 345.155501 182.4
[M+CH3COO]- 359.171151 198.6
[M+Na-2H]- 321.131966 167.8
[M]+ 300.15675142 170.5
[M]- 300.15784858 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