CID 76541648

Schembl28025914

Structural Information

Molecular Formula

C₂₁H₄₁NO₃

SMILES

CCCCCCC(CC=CCCCCCCCC(=O)NC(C)CO)O

InChI

InChI=1S/C21H41NO3/c1-3-4-5-12-15-20(24)16-13-10-8-6-7-9-11-14-17-21(25)22-19(2)18-23/h10,13,19-20,23-24H,3-9,11-12,14-18H2,1-2H3,(H,22,25)

InChIKey

WTVHMZGCRKOVNU-UHFFFAOYSA-N

Compound name

12-hydroxy-N-(1-hydroxypropan-2-yl)octadec-9-enamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 355.30865 Da
Monoisotopic Mass: 5.2
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]+	356.315926	199.4
[M+Na]+	378.297868	198.5
[M-H]-	354.301374	194.1
[M+NH4]+	373.342473	210.5
[M+K]+	394.271808	194.4
[M+H-H2O]+	338.305910	192.0
[M+HCOO]-	400.306851	214.3
[M+CH3COO]-	414.322501	217.2
[M+Na-2H]-	376.283316	193.9
[M]+	355.30810142	202.4
[M]-	355.30919858	202.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe