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

37
Patents

314.22458 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 180.0
[M+Na]+ 337.21380 184.9
[M-H]- 313.21730 184.3
[M+NH4]+ 332.25840 203.1
[M+K]+ 353.18774 179.7
[M+H-H2O]+ 297.22184 173.1
[M+HCOO]- 359.22278 191.0
[M+CH3COO]- 373.23843 189.2
[M+Na-2H]- 335.19925 180.4
[M]+ 314.22403 175.2
[M]- 314.22513 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