CID 71443943

57818-42-5

Structural Information

Molecular Formula

C₂₃H₄₀O₃

SMILES

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

InChI

InChI=1S/C23H40O3/c1-3-4-13-16-21-19-20(2)22(26-21)17-14-11-9-7-5-6-8-10-12-15-18-23(24)25/h19H,3-18H2,1-2H3,(H,24,25)

InChIKey

JXBLMIJDQFTVIE-UHFFFAOYSA-N

Compound name

13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 364.29776 Da
Monoisotopic Mass: 8.5
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]+	365.30504	199.8
[M+Na]+	387.28698	202.5
[M-H]-	363.29048	200.6
[M+NH4]+	382.33158	212.5
[M+K]+	403.26092	198.6
[M+H-H2O]+	347.29502	192.5
[M+HCOO]-	409.29596	217.7
[M+CH3COO]-	423.31161	218.9
[M+Na-2H]-	385.27243	196.1
[M]+	364.29721	207.9
[M]-	364.29831	207.9

Literature stripe

literature stripe

Patent stripe

patents stripe