CID 494501

7alpha-acetoxyroyleanone

Structural Information

Molecular Formula
C22H30O5
SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC(=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
InChIKey
MNEJUZVNGNCLJU-UHFFFAOYSA-N
Compound name
(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

0
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]+ 375.21660 184.4
[M+Na]+ 397.19854 191.6
[M-H]- 373.20204 187.7
[M+NH4]+ 392.24314 202.5
[M+K]+ 413.17248 188.7
[M+H-H2O]+ 357.20658 179.5
[M+HCOO]- 419.20752 194.4
[M+CH3COO]- 433.22317 222.2
[M+Na-2H]- 395.18399 183.3
[M]+ 374.20877 184.8
[M]- 374.20987 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.