PubChemLite - Cer(d18:2/22:0) (C40H77NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O

InChI

InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10,33,35,38-39,42-43H,3-7,9,11-32,34,36-37H2,1-2H3,(H,41,44)/b10-8-,35-33+/t38-,39+/m0/s1

InChIKey

HILTUFAERVOALR-MQXYEJFFSA-N

Compound name

N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]docosanamide

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]+	620.59761	270.4
[M+Na]+	642.57955	275.8
[M-H]-	618.58305	256.0
[M+NH4]+	637.62415	267.7
[M+K]+	658.55349	277.8
[M+H-H2O]+	602.58759	267.4
[M+HCOO]-	664.58853	267.5
[M+CH3COO]-	678.60418	270.3
[M+Na-2H]-	640.56500	251.9
[M]+	619.58978	265.4
[M]-	619.59088	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.59761

270.4

[M+Na]+

642.57955

275.8

[M-H]-

618.58305

256.0

[M+NH4]+

637.62415

267.7

[M+K]+

658.55349

277.8

[M+H-H2O]+

602.58759

267.4

[M+HCOO]-

664.58853

267.5

[M+CH3COO]-

678.60418

270.3

[M+Na-2H]-

640.56500

251.9

[M]+

619.58978

265.4

[M]-

619.59088

265.4

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

Cer(d18:2/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe