CID 3085825

Schembl15057590

Structural Information

Molecular Formula

C₁₉H₃₈O₂

SMILES

CC(C)(C)CCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C19H38O2/c1-19(2,3)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(20)21/h4-17H2,1-3H3,(H,20,21)

InChIKey

QQRQTTMJQJLXGQ-UHFFFAOYSA-N

Compound name

16,16-dimethylheptadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 298.28717 Da
Monoisotopic Mass: 7.6
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	183.9
[M+Na]+	321.276388	186.0
[M-H]-	297.279894	180.8
[M+NH4]+	316.320993	198.9
[M+K]+	337.250328	182.6
[M+H-H2O]+	281.284430	178.0
[M+HCOO]-	343.285371	200.1
[M+CH3COO]-	357.301021	207.2
[M+Na-2H]-	319.261836	183.1
[M]+	298.28662142	189.3
[M]-	298.28771858	189.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe