CID 76913

11-heneicosanol

Structural Information

Molecular Formula

C₂₁H₄₄O

SMILES

CCCCCCCCCCC(CCCCCCCCCC)O

InChI

InChI=1S/C21H44O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3

InChIKey

BCNCKKYOXRHQGT-UHFFFAOYSA-N

Compound name

henicosan-11-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 97
Patents: 312.3392 Da
Monoisotopic Mass: 9.7
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]+	313.34648	191.4
[M+Na]+	335.32842	191.7
[M-H]-	311.33192	187.5
[M+NH4]+	330.37302	205.6
[M+K]+	351.30236	187.6
[M+H-H2O]+	295.33646	184.4
[M+HCOO]-	357.33740	207.9
[M+CH3COO]-	371.35305	212.4
[M+Na-2H]-	333.31387	188.6
[M]+	312.33865	197.3
[M]-	312.33975	197.3

Literature stripe

literature stripe

Patent stripe

patents stripe