CID 131752995

9alpha-(angeloyloxy)-4s-hydroxy-10(14)-oplopen-3-one 4-acetate

Structural Information

Molecular Formula
C22H32O5
SMILES
C/C=C(/C)\C(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C
InChI
InChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-
InChIKey
ZYTJBCOGBFUTOP-WQLSENKSSA-N
Compound name
[1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

376.22498 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.232256 189.6
[M+Na]+ 399.214198 193.1
[M-H]- 375.217704 192.7
[M+NH4]+ 394.258803 204.7
[M+K]+ 415.188138 190.9
[M+H-H2O]+ 359.222240 185.1
[M+HCOO]- 421.223181 201.5
[M+CH3COO]- 435.238831 224.1
[M+Na-2H]- 397.199646 179.9
[M]+ 376.22443142 190.4
[M]- 376.22552858 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.