CID 14059031

(z)-alpha-bergamotenoic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CC1=CCC2CC1C2(C)CC/C=C(\C)/C(=O)O

InChI

InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5+

InChIKey

CTORLPNPQPAKGI-VZUCSPMQSA-N

Compound name

(E)-5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.16199 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]+	235.169266	172.5
[M+Na]+	257.151208	176.4
[M-H]-	233.154714	170.0
[M+NH4]+	252.195813	189.4
[M+K]+	273.125148	176.1
[M+H-H2O]+	217.159250	164.1
[M+HCOO]-	279.160191	182.4
[M+CH3COO]-	293.175841	199.6
[M+Na-2H]-	255.136656	176.9
[M]+	234.16144142	184.2
[M]-	234.16253858	184.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.