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]+ 361.20094 180.0
[M+Na]+ 383.18288 188.0
[M-H]- 359.18638 184.9
[M+NH4]+ 378.22748 205.1
[M+K]+ 399.15682 183.8
[M+H-H2O]+ 343.19092 180.8
[M+HCOO]- 405.19186 193.9
[M+CH3COO]- 419.20751 217.0
[M+Na-2H]- 381.16833 175.3
[M]+ 360.19311 181.8
[M]- 360.19421 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.