CID 91698329

Gamma-atlantone

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

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

InChI

InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9H,6-8,10H2,1-4H3/b14-13+

InChIKey

QEAHSEZXAQIWSW-BUHFOSPRSA-N

Compound name

(6Z)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 218.16707 Da
Monoisotopic Mass: 3.5
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	153.5
[M+Na]+	241.15629	157.6
[M-H]-	217.15979	156.1
[M+NH4]+	236.20089	172.0
[M+K]+	257.13023	154.8
[M+H-H2O]+	201.16433	147.8
[M+HCOO]-	263.16527	171.1
[M+CH3COO]-	277.18092	192.0
[M+Na-2H]-	239.14174	152.3
[M]+	218.16652	150.4
[M]-	218.16762	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe