CID 5282925

Ustilic acid a

Structural Information

Molecular Formula

C₁₆H₃₂O₄

SMILES

C(CCCCCCC(CO)O)CCCCCCC(=O)O

InChI

InChI=1S/C16H32O4/c17-14-15(18)12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)

InChIKey

LFTOYWCRNBAZKX-UHFFFAOYSA-N

Compound name

15,16-dihydroxyhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 288.23007 Da
Monoisotopic Mass: 4.4
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]+	289.237346	177.1
[M+Na]+	311.219288	178.5
[M-H]-	287.222794	171.2
[M+NH4]+	306.263893	190.5
[M+K]+	327.193228	175.3
[M+H-H2O]+	271.227330	170.9
[M+HCOO]-	333.228271	192.2
[M+CH3COO]-	347.243921	198.1
[M+Na-2H]-	309.204736	174.8
[M]+	288.22952142	180.2
[M]-	288.23061858	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe