PubChemLite - Cer(d16:1/23:0) (C39H77NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCC)O

InChI

InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+/t37-,38+/m0/s1

InChIKey

WYSRACVJQVNCRW-PQPBPFPMSA-N

Compound name

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

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]+	608.59761	269.8
[M+Na]+	630.57955	274.7
[M-H]-	606.58305	254.9
[M+NH4]+	625.62415	266.8
[M+K]+	646.55349	276.7
[M+H-H2O]+	590.58759	266.8
[M+HCOO]-	652.58853	266.4
[M+CH3COO]-	666.60418	268.7
[M+Na-2H]-	628.56500	251.1
[M]+	607.58978	265.0
[M]-	607.59088	265.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.59761

269.8

[M+Na]+

630.57955

274.7

[M-H]-

606.58305

254.9

[M+NH4]+

625.62415

266.8

[M+K]+

646.55349

276.7

[M+H-H2O]+

590.58759

266.8

[M+HCOO]-

652.58853

266.4

[M+CH3COO]-

666.60418

268.7

[M+Na-2H]-

628.56500

251.1

[M]+

607.58978

265.0

[M]-

607.59088

265.0

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

Cer(d16:1/23:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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