CID 441844

Asclepin

Structural Information

Molecular Formula
C31H42O10
SMILES
C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)OC(=O)C
InChI
InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1
InChIKey
OXKMZIABKYHLAR-SVDYBJNLSA-N
Compound name
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

43
Patents

574.2778 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28508 225.4
[M+Na]+ 597.26702 228.0
[M-H]- 573.27052 231.8
[M+NH4]+ 592.31162 237.1
[M+K]+ 613.24096 228.5
[M+H-H2O]+ 557.27506 219.6
[M+HCOO]- 619.27600 218.0
[M+CH3COO]- 633.29165 229.1
[M+Na-2H]- 595.25247 222.7
[M]+ 574.27725 222.9
[M]- 574.27835 222.9
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

patents stripe