CID 65037

Tuberculostearic acid

Structural Information

Molecular Formula

C₁₉H₃₈O₂

SMILES

CCCCCCCCC(C)CCCCCCCCC(=O)O

InChI

InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)

InChIKey

BEOUGZFCUMNGOU-UHFFFAOYSA-N

Compound name

10-methyloctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 118
References: 2142
Patents: 298.28717 Da
Monoisotopic Mass: 7.7
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]+	299.294446	184.6
[M+Na]+	321.276388	185.8
[M-H]-	297.279894	181.1
[M+NH4]+	316.320993	199.2
[M+K]+	337.250328	182.5
[M+H-H2O]+	281.284430	177.9
[M+HCOO]-	343.285371	201.2
[M+CH3COO]-	357.301021	208.2
[M+Na-2H]-	319.261836	181.6
[M]+	298.28662142	189.8
[M]-	298.28771858	189.8

Literature stripe

literature stripe

Patent stripe

patents stripe