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 211.0
[M+Na]+ 567.32922 216.9
[M-H]- 543.33272 222.3
[M+NH4]+ 562.37382 222.0
[M+K]+ 583.30316 218.3
[M+H-H2O]+ 527.33726 209.4
[M+HCOO]- 589.33820 210.1
[M+CH3COO]- 603.35385 217.5
[M+Na-2H]- 565.31467 208.3
[M]+ 544.33945 213.8
[M]- 544.34055 213.8
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.