CID 11546886

Acetyl benzoyloxy prasterone

Structural Information

Molecular Formula
C28H34O5
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H](C=C2C1)OC(=O)C5=CC=CC=C5)CCC4=O)C)C
InChI
InChI=1S/C28H34O5/c1-17(29)32-20-11-13-27(2)19(15-20)16-23(33-26(31)18-7-5-4-6-8-18)25-21-9-10-24(30)28(21,3)14-12-22(25)27/h4-8,16,20-23,25H,9-15H2,1-3H3/t20-,21-,22-,23+,25-,27-,28-/m0/s1
InChIKey
MEODRVPTUXZOCM-PVPHLPABSA-N
Compound name
[(3S,7S,8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

450.24063 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.24791 210.6
[M+Na]+ 473.22985 219.7
[M+NH4]+ 468.27445 220.9
[M+K]+ 489.20379 210.7
[M-H]- 449.23335 213.9
[M+Na-2H]- 471.21530 213.4
[M]+ 450.24008 212.9
[M]- 450.24118 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe