CID 279745

Androsta-5,16-dien-3-yl acetate

Structural Information

Molecular Formula
C21H30O2
SMILES
CC(=O)OC1CCC2(C3CCC4(C=CCC4C3CC=C2C1)C)C
InChI
InChI=1S/C21H30O2/c1-14(22)23-16-8-12-21(3)15(13-16)6-7-17-18-5-4-10-20(18,2)11-9-19(17)21/h4,6,10,16-19H,5,7-9,11-13H2,1-3H3
InChIKey
SGEUQNHSMHUUKU-UHFFFAOYSA-N
Compound name
(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

314.22458 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.231856 180.0
[M+Na]+ 337.213798 184.9
[M-H]- 313.217304 184.3
[M+NH4]+ 332.258403 203.1
[M+K]+ 353.187738 179.7
[M+H-H2O]+ 297.221840 173.1
[M+HCOO]- 359.222781 191.0
[M+CH3COO]- 373.238431 189.2
[M+Na-2H]- 335.199246 180.4
[M]+ 314.22403142 175.2
[M]- 314.22512858 175.2
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