CID 134716638

Zealexin a1

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)O)C

InChI

InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/t11-/m1/s1

InChIKey

IQKSHFZTCNUYOT-LLVKDONJSA-N

Compound name

(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3
Patents: 234.16199 Da
Monoisotopic Mass: 3.7
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	155.8
[M+Na]+	257.151208	160.2
[M-H]-	233.154714	160.3
[M+NH4]+	252.195813	174.7
[M+K]+	273.125148	157.4
[M+H-H2O]+	217.159250	149.7
[M+HCOO]-	279.160191	172.2
[M+CH3COO]-	293.175841	189.8
[M+Na-2H]-	255.136656	157.3
[M]+	234.16144142	150.3
[M]-	234.16253858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe