CID 131752994

9alpha-(3-methyl-2e-pentenoyloxy)-4s-hydroxy-10(14)-oplopen-3-one

Structural Information

Molecular Formula
C21H32O4
SMILES
CC/C(=C/C(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)O)C(C)C)/C
InChI
InChI=1S/C21H32O4/c1-7-12(4)8-19(24)25-18-10-15(11(2)3)21-16(13(18)5)9-17(23)20(21)14(6)22/h8,11,14-16,18,20-22H,5,7,9-10H2,1-4,6H3/b12-8+
InChIKey
AIZCSTFUIXPHFD-XYOKQWHBSA-N
Compound name
[1-(1-hydroxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 185.9
[M+Na]+ 371.219288 189.5
[M-H]- 347.222794 187.7
[M+NH4]+ 366.263893 201.7
[M+K]+ 387.193228 186.0
[M+H-H2O]+ 331.227330 181.4
[M+HCOO]- 393.228271 197.1
[M+CH3COO]- 407.243921 217.1
[M+Na-2H]- 369.204736 176.9
[M]+ 348.22952142 184.3
[M]- 348.23061858 184.3
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.