CID 131750973

5-hydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-prop-1-en-2-yltricyclo[6.3.0.01,5]undecane-2,4,6-trione

Structural Information

Molecular Formula
C21H28O5
SMILES
CC(C)CC(=O)C1C(=O)C23CC(C(C2CC(=O)C3(C1=O)O)(C)C)C(=C)C
InChI
InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,16,26H,3,7-9H2,1-2,4-6H3
InChIKey
MFJWBSPRMQOETE-UHFFFAOYSA-N
Compound name
5-hydroxy-9,9-dimethyl-3-(3-methylbutanoyl)-10-prop-1-en-2-yltricyclo[6.3.0.01,5]undecane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.19366 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.200936 180.0
[M+Na]+ 383.182878 188.0
[M-H]- 359.186384 184.9
[M+NH4]+ 378.227483 205.1
[M+K]+ 399.156818 183.8
[M+H-H2O]+ 343.190920 180.8
[M+HCOO]- 405.191861 193.9
[M+CH3COO]- 419.207511 217.0
[M+Na-2H]- 381.168326 175.3
[M]+ 360.19311142 181.8
[M]- 360.19420858 181.8
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.