CID 5384207

Buddledin b

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

C/C/1=C\CCC(=C)C2CC(C2C(C1=O)O)(C)C

InChI

InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7+

InChIKey

AXGJIHAKGFPXOX-JXMROGBWSA-N

Compound name

(4E)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 234.16199 Da
Monoisotopic Mass: 2.9
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]+	235.169266	151.2
[M+Na]+	257.151208	162.1
[M-H]-	233.154714	155.1
[M+NH4]+	252.195813	155.5
[M+K]+	273.125148	156.9
[M+H-H2O]+	217.159250	147.2
[M+HCOO]-	279.160191	157.0
[M+CH3COO]-	293.175841	158.5
[M+Na-2H]-	255.136656	161.3
[M]+	234.16144142	156.2
[M]-	234.16253858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe