PubChemLite - N-(heptacosanoyl)-4e-sphingenine (C45H89NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h38,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+/t43-,44+/m0/s1

InChIKey

YJKVUARQNMNIBO-JVXAVJMUSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptacosanamide

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]+	692.69155	289.0
[M+Na]+	714.67349	292.9
[M-H]-	690.67699	271.9
[M+NH4]+	709.71809	285.9
[M+K]+	730.64743	297.4
[M+H-H2O]+	674.68153	285.4
[M+HCOO]-	736.68247	283.4
[M+CH3COO]-	750.69812	285.0
[M+Na-2H]-	712.65894	268.0
[M]+	691.68372	284.2
[M]-	691.68482	284.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.69155

289.0

[M+Na]+

714.67349

292.9

[M-H]-

690.67699

271.9

[M+NH4]+

709.71809

285.9

[M+K]+

730.64743

297.4

[M+H-H2O]+

674.68153

285.4

[M+HCOO]-

736.68247

283.4

[M+CH3COO]-

750.69812

285.0

[M+Na-2H]-

712.65894

268.0

[M]+

691.68372

284.2

[M]-

691.68482

284.2

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

N-(heptacosanoyl)-4e-sphingenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe