PubChemLite - C26:1 1-deoxycer (C44H85NO2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](C)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C44H85NO2/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/h18-19,38,40,42-43,46H,4-17,20-37,39,41H2,1-3H3,(H,45,47)/b19-18-,40-38+/t42-,43+/m0/s1

InChIKey

GHGJVVBDBDHPTP-FNBOWXFPSA-N

Compound name

(Z)-N-[(E,2S,3R)-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide

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]+	660.66528	282.8
[M+Na]+	682.64722	289.0
[M-H]-	658.65072	266.7
[M+NH4]+	677.69182	281.5
[M+K]+	698.62116	292.6
[M+H-H2O]+	642.65526	280.4
[M+HCOO]-	704.65620	280.1
[M+CH3COO]-	718.67185	281.9
[M+Na-2H]-	680.63267	263.7
[M]+	659.65745	279.0
[M]-	659.65855	279.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.66528

282.8

[M+Na]+

682.64722

289.0

[M-H]-

658.65072

266.7

[M+NH4]+

677.69182

281.5

[M+K]+

698.62116

292.6

[M+H-H2O]+

642.65526

280.4

[M+HCOO]-

704.65620

280.1

[M+CH3COO]-

718.67185

281.9

[M+Na-2H]-

680.63267

263.7

[M]+

659.65745

279.0

[M]-

659.65855

279.0

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

C26:1 1-deoxycer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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