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 211.1
[M+Na]+ 473.22985 214.4
[M-H]- 449.23335 217.8
[M+NH4]+ 468.27445 227.7
[M+K]+ 489.20379 209.7
[M+H-H2O]+ 433.23789 202.4
[M+HCOO]- 495.23883 219.0
[M+CH3COO]- 509.25448 233.2
[M+Na-2H]- 471.21530 207.6
[M]+ 450.24008 207.6
[M]- 450.24118 207.6
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