PubChemLite - Cer(d18:0/h26:0) (C44H89NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO)O

InChI

InChI=1S/C44H89NO4/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-38-43(48)42(41-47)45-44(49)39-36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-40-46/h42-43,46-48H,2-41H2,1H3,(H,45,49)/t42-,43+/m0/s1

InChIKey

XZMFWWLYDZUCKQ-WZYYJWNZSA-N

Compound name

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-26-hydroxyhexacosanamide

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]+	696.68642	289.4
[M+Na]+	718.66836	291.3
[M-H]-	694.67186	272.0
[M+NH4]+	713.71296	284.4
[M+K]+	734.64230	295.8
[M+H-H2O]+	678.67640	284.8
[M+HCOO]-	740.67734	281.5
[M+CH3COO]-	754.69299	282.8
[M+Na-2H]-	716.65381	267.1
[M]+	695.67859	283.6
[M]-	695.67969	283.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.68642

289.4

[M+Na]+

718.66836

291.3

[M-H]-

694.67186

272.0

[M+NH4]+

713.71296

284.4

[M+K]+

734.64230

295.8

[M+H-H2O]+

678.67640

284.8

[M+HCOO]-

740.67734

281.5

[M+CH3COO]-

754.69299

282.8

[M+Na-2H]-

716.65381

267.1

[M]+

695.67859

283.6

[M]-

695.67969

283.6

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

Cer(d18:0/h26:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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