CID 71443942

57818-43-6

Structural Information

Molecular Formula

C₂₄H₄₂O₃

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O)C)C

InChI

InChI=1S/C24H42O3/c1-4-5-14-17-22-20(2)21(3)23(27-22)18-15-12-10-8-6-7-9-11-13-16-19-24(25)26/h4-19H2,1-3H3,(H,25,26)

InChIKey

RCISJPUCXSEESK-UHFFFAOYSA-N

Compound name

13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 378.3134 Da
Monoisotopic Mass: 8.8
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]+	379.32068	203.7
[M+Na]+	401.30262	206.9
[M-H]-	377.30612	204.8
[M+NH4]+	396.34722	216.2
[M+K]+	417.27656	202.8
[M+H-H2O]+	361.31066	196.6
[M+HCOO]-	423.31160	221.3
[M+CH3COO]-	437.32725	223.1
[M+Na-2H]-	399.28807	198.9
[M]+	378.31285	212.6
[M]-	378.31395	212.6

Literature stripe

literature stripe

Patent stripe

patents stripe