PubChemLite - C26 1-deoxycer (C44H87NO2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C44H87NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-44(47)45-42(3)43(46)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2/h38,40,42-43,46H,4-37,39,41H2,1-3H3,(H,45,47)/b40-38+/t42-,43+/m0/s1

InChIKey

HIPRQCXVSRJDCK-IHGDIBJZSA-N

Compound name

N-[(E,2S,3R)-3-hydroxyoctadec-4-en-2-yl]hexacosanamide

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]+	662.68098	285.4
[M+Na]+	684.66292	290.9
[M-H]-	660.66642	268.4
[M+NH4]+	679.70752	283.8
[M+K]+	700.63686	295.0
[M+H-H2O]+	644.67096	282.9
[M+HCOO]-	706.67190	281.8
[M+CH3COO]-	720.68755	283.1
[M+Na-2H]-	682.64837	265.7
[M]+	661.67315	281.7
[M]-	661.67425	281.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.68098

285.4

[M+Na]+

684.66292

290.9

[M-H]-

660.66642

268.4

[M+NH4]+

679.70752

283.8

[M+K]+

700.63686

295.0

[M+H-H2O]+

644.67096

282.9

[M+HCOO]-

706.67190

281.8

[M+CH3COO]-

720.68755

283.1

[M+Na-2H]-

682.64837

265.7

[M]+

661.67315

281.7

[M]-

661.67425

281.7

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

C26 1-deoxycer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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