CID 5352041

Buddledin d

Structural Information

Molecular Formula

C₁₅H₂₂O

SMILES

C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1=O)(C)C

InChI

InChI=1S/C15H22O/c1-10-6-5-7-11(2)14(16)8-13-12(10)9-15(13,3)4/h7,12-13H,1,5-6,8-9H2,2-4H3/b11-7-/t12-,13-/m1/s1

InChIKey

KXSUIPOSVGSLQP-CUOXCHRPSA-N

Compound name

(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
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]+	219.174346	148.0
[M+Na]+	241.156288	159.2
[M-H]-	217.159794	152.0
[M+NH4]+	236.200893	152.4
[M+K]+	257.130228	154.0
[M+H-H2O]+	201.164330	144.2
[M+HCOO]-	263.165271	154.0
[M+CH3COO]-	277.180921	155.6
[M+Na-2H]-	239.141736	158.5
[M]+	218.16652142	153.2
[M]-	218.16761858	153.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.