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]+ 349.23735 185.9
[M+Na]+ 371.21929 189.5
[M-H]- 347.22279 187.7
[M+NH4]+ 366.26389 201.7
[M+K]+ 387.19323 186.0
[M+H-H2O]+ 331.22733 181.4
[M+HCOO]- 393.22827 197.1
[M+CH3COO]- 407.24392 217.1
[M+Na-2H]- 369.20474 176.9
[M]+ 348.22952 184.3
[M]- 348.23062 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.