CID 102117194

21-(s)-acetoxyl-apo-melianone

Structural Information

Molecular Formula
C32H48O6
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)C6(C)C)C)O)C)C
InChI
InChI=1S/C32H48O6/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)38-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-24(34)28(2,3)23(31)16-25(35)32(21,22)8/h10,18-20,22-23,25-27,35H,9,11-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,27+,30-,31+,32-/m0/s1
InChIKey
JJYFVZGESRUJQK-AGQLLGOFSA-N
Compound name
[(2S,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.3451 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.35238 217.0
[M+Na]+ 551.33432 225.9
[M+NH4]+ 546.37892 230.7
[M+K]+ 567.30826 217.6
[M-H]- 527.33782 229.9
[M+Na-2H]- 549.31977 222.6
[M]+ 528.34455 223.9
[M]- 528.34565 223.9
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

No patent data available for this compound.