CID 441845

Aspecioside

Structural Information

Molecular Formula
C29H42O10
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
InChI
InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1
InChIKey
BEDAFJYDKDOALK-FHLCUQDTSA-N
Compound name
3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.2778 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.285076 211.9
[M+Na]+ 573.267018 217.1
[M-H]- 549.270524 219.0
[M+NH4]+ 568.311623 219.6
[M+K]+ 589.240958 218.1
[M+H-H2O]+ 533.275060 211.1
[M+HCOO]- 595.276001 204.3
[M+CH3COO]- 609.291651 216.7
[M+Na-2H]- 571.252466 210.5
[M]+ 550.27725142 213.9
[M]- 550.27834858 213.9
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

No patent data available for this compound.