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]+ 377.23226 189.6
[M+Na]+ 399.21420 193.1
[M-H]- 375.21770 192.7
[M+NH4]+ 394.25880 204.7
[M+K]+ 415.18814 190.9
[M+H-H2O]+ 359.22224 185.1
[M+HCOO]- 421.22318 201.5
[M+CH3COO]- 435.23883 224.1
[M+Na-2H]- 397.19965 179.9
[M]+ 376.22443 190.3
[M]- 376.22553 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.