CID 171392385

21-o-acetyl-isomeliandiol

Structural Information

Molecular Formula
C32H50O6
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(CC[C@@H](C6(C)C)O)C)O)C)C
InChI
InChI=1S/C32H50O6/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/h10,18-20,22-27,34-35H,9,11-16H2,1-8H3/t18-,19-,20+,22+,23-,24-,25+,26-,27+,30-,31+,32-/m0/s1
InChIKey
YKXCXXQWZMJJST-XLPPFTGQSA-N
Compound name
[(2S,3S,5R)-3-[(3S,5R,7R,8R,9R,10S,13S,17S)-3,7-dihydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.3607 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 215.1
[M+Na]+ 553.34992 221.9
[M-H]- 529.35342 223.9
[M+NH4]+ 548.39452 228.5
[M+K]+ 569.32386 221.5
[M+H-H2O]+ 513.35796 214.0
[M+HCOO]- 575.35890 213.3
[M+CH3COO]- 589.37455 221.5
[M+Na-2H]- 551.33537 211.4
[M]+ 530.36015 218.7
[M]- 530.36125 218.7
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.