PubChemLite - 182362-38-5 (C44H89NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-43,46-47H,3-41H2,1-2H3,(H,45,48)/t42-,43+/m0/s1

InChIKey

NWERZHCPHDHUMO-WZYYJWNZSA-N

Compound name

N-[(2S,3R)-1,3-dihydroxyoctadecan-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]+	680.69155	288.6
[M+Na]+	702.67349	292.1
[M-H]-	678.67699	271.1
[M+NH4]+	697.71809	285.2
[M+K]+	718.64743	296.6
[M+H-H2O]+	662.68153	285.1
[M+HCOO]-	724.68247	282.5
[M+CH3COO]-	738.69812	283.5
[M+Na-2H]-	700.65894	267.4
[M]+	679.68372	284.0
[M]-	679.68482	284.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.69155

288.6

[M+Na]+

702.67349

292.1

[M-H]-

678.67699

271.1

[M+NH4]+

697.71809

285.2

[M+K]+

718.64743

296.6

[M+H-H2O]+

662.68153

285.1

[M+HCOO]-

724.68247

282.5

[M+CH3COO]-

738.69812

283.5

[M+Na-2H]-

700.65894

267.4

[M]+

679.68372

284.0

[M]-

679.68482

284.0

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

182362-38-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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