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 214.4
[M+Na]+ 551.33432 221.8
[M-H]- 527.33782 224.5
[M+NH4]+ 546.37892 228.4
[M+K]+ 567.30826 221.5
[M+H-H2O]+ 511.34236 212.9
[M+HCOO]- 573.34330 214.1
[M+CH3COO]- 587.35895 221.4
[M+Na-2H]- 549.31977 210.9
[M]+ 528.34455 218.8
[M]- 528.34565 218.8
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.