PubChemLite - Cer(t18:0/20:0(2oh)) (C38H77NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C38H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36(42)38(44)39-34(33-40)37(43)35(41)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33H2,1-2H3,(H,39,44)/t34-,35+,36?,37-/m0/s1

InChIKey

RYCCNLKFNBMCIU-FXKDJHKMSA-N

Compound name

2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]icosanamide

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]+	628.58748	268.7
[M+Na]+	650.56942	271.0
[M-H]-	626.57292	256.7
[M+NH4]+	645.61402	265.4
[M+K]+	666.54336	274.1
[M+H-H2O]+	610.57746	264.8
[M+HCOO]-	672.57840	256.6
[M+CH3COO]-	686.59405	267.6
[M+Na-2H]-	648.55487	249.1
[M]+	627.57965	262.0
[M]-	627.58075	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.58748

268.7

[M+Na]+

650.56942

271.0

[M-H]-

626.57292

256.7

[M+NH4]+

645.61402

265.4

[M+K]+

666.54336

274.1

[M+H-H2O]+

610.57746

264.8

[M+HCOO]-

672.57840

256.6

[M+CH3COO]-

686.59405

267.6

[M+Na-2H]-

648.55487

249.1

[M]+

627.57965

262.0

[M]-

627.58075

262.0

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

Cer(t18:0/20:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe