CID 13893665

Lactuside a

Structural Information

Molecular Formula
C21H30O9
SMILES
C[C@H]1[C@@H]2CC/C(=C\C[C@@H](/C(=C/[C@H]2OC1=O)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=O
InChI
InChI=1S/C21H30O9/c1-10-7-15-13(11(2)20(27)28-15)5-3-12(8-22)4-6-14(10)29-21-19(26)18(25)17(24)16(9-23)30-21/h4,7-8,11,13-19,21,23-26H,3,5-6,9H2,1-2H3/b10-7+,12-4+/t11-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1
InChIKey
TZXUUTQEICXCOH-RYGBUWAXSA-N
Compound name
(3S,3aS,6E,9S,10E,11aS)-3,10-dimethyl-2-oxo-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

426.189 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.196276 195.6
[M+Na]+ 449.178218 200.3
[M-H]- 425.181724 196.7
[M+NH4]+ 444.222823 200.9
[M+K]+ 465.152158 200.1
[M+H-H2O]+ 409.186260 193.9
[M+HCOO]- 471.187201 202.8
[M+CH3COO]- 485.202851 218.9
[M+Na-2H]- 447.163666 190.2
[M]+ 426.18845142 193.3
[M]- 426.18954858 193.3
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.