PubChemLite - 1-o-cerotoyl-cer(d18:1/18:0) (C62H121NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C62H121NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-62(66)67-58-59(60(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)63-61(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h52,55,59-60,64H,4-51,53-54,56-58H2,1-3H3,(H,63,65)/b55-52+/t59-,60+/m0/s1

InChIKey

ATNDGCIAZHEVAS-BSMXZJJGSA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] hexacosanoate

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]+	944.93685	338.7
[M+Na]+	966.91879	341.6
[M-H]-	942.92229	318.9
[M+NH4]+	961.96339	340.7
[M+K]+	982.89273	353.0
[M+H-H2O]+	926.92683	335.8
[M+HCOO]-	988.92777	327.4
[M+CH3COO]-	1002.9434	331.2
[M+Na-2H]-	964.90424	313.4
[M]+	943.92902	336.9
[M]-	943.93012	336.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

944.93685

338.7

[M+Na]+

966.91879

341.6

[M-H]-

942.92229

318.9

[M+NH4]+

961.96339

340.7

[M+K]+

982.89273

353.0

[M+H-H2O]+

926.92683

335.8

[M+HCOO]-

988.92777

327.4

[M+CH3COO]-

1002.9434

331.2

[M+Na-2H]-

964.90424

313.4

[M]+

943.92902

336.9

[M]-

943.93012

336.9

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

1-o-cerotoyl-cer(d18:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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