CID 5282597

Heptatriacontanoic acid

Structural Information

Molecular Formula

C₃₇H₇₄O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C37H74O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h2-36H2,1H3,(H,38,39)

InChIKey

DEQQJCLFURALOA-UHFFFAOYSA-N

Compound name

heptatriacontanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 687
Patents: 550.5689 Da
Monoisotopic Mass: 17.7
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]+	551.57618	256.6
[M+Na]+	573.55812	260.7
[M-H]-	549.56162	235.9
[M+NH4]+	568.60272	252.6
[M+K]+	589.53206	262.5
[M+H-H2O]+	533.56616	254.8
[M+HCOO]-	595.56710	261.5
[M+CH3COO]-	609.58275	259.5
[M+Na-2H]-	571.54357	238.9
[M]+	550.56835	256.0
[M]-	550.56945	256.0

Literature stripe

literature stripe

Patent stripe

patents stripe