PubChemLite - N,n'-(1,3-phenylenebis(methylene))bis(12-hydroxyoctadecanamide) (C44H80N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCCCCCCCCC(=O)NCC1=CC(=CC=C1)CNC(=O)CCCCCCCCCCC(CCCCCC)O)O

InChI

InChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50)

InChIKey

NOWNHFCLWUPOCO-UHFFFAOYSA-N

Compound name

12-hydroxy-N-[[3-[(12-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide

Related CIDs

2D Structure

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]+	701.61908	277.0
[M+Na]+	723.60102	284.5
[M-H]-	699.60452	266.5
[M+NH4]+	718.64562	275.9
[M+K]+	739.57496	284.4
[M+H-H2O]+	683.60906	275.0
[M+HCOO]-	745.61000	273.3
[M+CH3COO]-	759.62565	287.4
[M+Na-2H]-	721.58647	258.5
[M]+	700.61125	270.3
[M]-	700.61235	270.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.61908

277.0

[M+Na]+

723.60102

284.5

[M-H]-

699.60452

266.5

[M+NH4]+

718.64562

275.9

[M+K]+

739.57496

284.4

[M+H-H2O]+

683.60906

275.0

[M+HCOO]-

745.61000

273.3

[M+CH3COO]-

759.62565

287.4

[M+Na-2H]-

721.58647

258.5

[M]+

700.61125

270.3

[M]-

700.61235

270.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N,n'-(1,3-phenylenebis(methylene))bis(12-hydroxyoctadecanamide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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