CID 171666192

(1s)-1-acetoxy-luvungin a

Structural Information

Molecular Formula
C34H50O9
SMILES
CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H](C2)O)C)[C@@H]5C[C@@H](O[C@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C)(C)C
InChI
InChI=1S/C34H50O9/c1-17(35)39-26-16-27(38)42-30(3,4)24-15-25(37)33(8)22-11-10-20(32(22,7)13-12-23(33)34(24,26)9)19-14-21(28-31(5,6)43-28)41-29(19)40-18(2)36/h11,19-21,23-26,28-29,37H,10,12-16H2,1-9H3/t19-,20-,21+,23-,24-,25+,26-,28-,29+,32-,33-,34+/m0/s1
InChIKey
MVEURBWBLFBFRP-DFBPXWGESA-N
Compound name
[(1R,2R,3S,8R,10R,11R,15S,16S)-15-[(2S,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-10-hydroxy-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.34546 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35274 219.9
[M+Na]+ 625.33468 225.1
[M-H]- 601.33818 230.9
[M+NH4]+ 620.37928 228.8
[M+K]+ 641.30862 228.1
[M+H-H2O]+ 585.34272 219.8
[M+HCOO]- 647.34366 217.7
[M+CH3COO]- 661.35931 259.7
[M+Na-2H]- 623.32013 216.9
[M]+ 602.34491 225.5
[M]- 602.34601 225.5
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.