CID 10054800

16alpha-acetoxyasclepin

Structural Information

Molecular Formula
C33H44O12
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(C[C@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC(=O)C
InChI
InChI=1S/C33H44O12/c1-16-9-26(43-18(3)36)33(39)29(41-16)44-23-11-20-5-6-22-21(31(20,15-34)12-24(23)45-33)7-8-30(4)28(19-10-27(37)40-14-19)25(42-17(2)35)13-32(22,30)38/h10,15-16,20-26,28-29,38-39H,5-9,11-14H2,1-4H3/t16-,20+,21+,22-,23-,24-,25-,26+,28+,29+,30-,31-,32+,33+/m1/s1
InChIKey
WDMVIHZXOHPIHJ-MCQWJBQLSA-N
Compound name
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-20-acetyloxy-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
1
Annotation Hits

2
References

0
Patents

632.28326 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.29054 249.6
[M+Na]+ 655.27248 248.8
[M-H]- 631.27598 246.8
[M+NH4]+ 650.31708 249.9
[M+K]+ 671.24642 251.3
[M+H-H2O]+ 615.28052 229.9
[M+HCOO]- 677.28146 251.5
[M+CH3COO]- 691.29711 255.2
[M+Na-2H]- 653.25793 264.2
[M]+ 632.28271 252.5
[M]- 632.28381 252.5
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.