CID 5470187

Zerumbone

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

C/C/1=C\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C

InChI

InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+

InChIKey

GIHNTRQPEMKFKO-SKTNYSRSSA-N

Compound name

(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 234
References: 702
Patents: 218.16707 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.17435	146.6
[M+Na]+	241.15629	154.8
[M-H]-	217.15979	148.6
[M+NH4]+	236.20089	165.4
[M+K]+	257.13023	153.1
[M+H-H2O]+	201.16433	145.0
[M+HCOO]-	263.16527	167.6
[M+CH3COO]-	277.18092	186.7
[M+Na-2H]-	239.14174	149.8
[M]+	218.16652	143.9
[M]-	218.16762	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe