CID 10022296

7-o-acetylhorminone

Structural Information

Molecular Formula
C22H30O5
SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC(C3C[C@H]2OC(=O)C)(C)C)C)O
InChI
InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3/t13-,14?,22+/m1/s1
InChIKey
MNEJUZVNGNCLJU-QWDRYGJXSA-N
Compound name
[(4aS,9R)-8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.20932 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.216596 184.4
[M+Na]+ 397.198538 191.6
[M-H]- 373.202044 187.7
[M+NH4]+ 392.243143 202.5
[M+K]+ 413.172478 188.7
[M+H-H2O]+ 357.206580 179.5
[M+HCOO]- 419.207521 194.4
[M+CH3COO]- 433.223171 222.2
[M+Na-2H]- 395.183986 183.3
[M]+ 374.20877142 184.8
[M]- 374.20986858 184.8
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

No patent data available for this compound.