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

15
Patents

250.15689 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 156.0
[M+Na]+ 273.146108 163.4
[M-H]- 249.149614 157.0
[M+NH4]+ 268.190713 176.5
[M+K]+ 289.120048 159.7
[M+H-H2O]+ 233.154150 152.9
[M+HCOO]- 295.155091 172.9
[M+CH3COO]- 309.170741 190.9
[M+Na-2H]- 271.131556 157.9
[M]+ 250.15634142 155.0
[M]- 250.15743858 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.