CID 171666190

Luvungin a

Structural Information

Molecular Formula
C32H48O7
SMILES
CC(=O)O[C@H]1[C@@H](C[C@@H](O1)[C@H]2C(O2)(C)C)[C@@H]3CC=C4[C@]3(CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CCC(=O)OC6(C)C)C)O)C)C
InChI
InChI=1S/C32H48O7/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)39-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-25(35)38-28(2,3)23(31)16-24(34)32(21,22)8/h10,18-20,22-24,26-27,34H,9,11-16H2,1-8H3/t18-,19-,20+,22+,23-,24+,26-,27+,30-,31+,32-/m0/s1
InChIKey
XFBKYNDAKVXPHE-STGALIGISA-N
Compound name
[(2S,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1R,2R,8R,10R,11R,15S,16S)-10-hydroxy-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-en-15-yl]oxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.34 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.34728 217.4
[M+Na]+ 567.32922 224.2
[M+NH4]+ 562.37382 228.9
[M+K]+ 583.30316 218.4
[M-H]- 543.33272 229.5
[M+Na-2H]- 565.31467 221.6
[M]+ 544.33945 223.6
[M]- 544.34055 223.6
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.