CID 13629031

4-hydroxy-4-[(1e,3e)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=O)CC(C1(/C=C/C(=C/CO)/C)O)(C)C
InChI
InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6+
InChIKey
GRJFTUSJGMRSSJ-YXJPLFFZSA-N
Compound name
4-hydroxy-4-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

250.15689 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 156.0
[M+Na]+ 273.14611 163.4
[M-H]- 249.14961 157.0
[M+NH4]+ 268.19071 176.5
[M+K]+ 289.12005 159.7
[M+H-H2O]+ 233.15415 152.9
[M+HCOO]- 295.15509 172.9
[M+CH3COO]- 309.17074 190.9
[M+Na-2H]- 271.13156 157.9
[M]+ 250.15634 155.0
[M]- 250.15744 155.0
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.