PubChemLite - Cer[as] (C40H79NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45)/b34-32+/t37-,38+,39?/m0/s1

InChIKey

FLPBJVOYHZWCLM-DAEKEIETSA-N

Compound name

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

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]+	638.60818	272.6
[M+Na]+	660.59012	276.2
[M-H]-	636.59362	259.1
[M+NH4]+	655.63472	269.5
[M+K]+	676.56406	279.2
[M+H-H2O]+	620.59816	269.0
[M+HCOO]-	682.59910	264.7
[M+CH3COO]-	696.61475	271.6
[M+Na-2H]-	658.57557	253.1
[M]+	637.60035	266.7
[M]-	637.60145	266.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.60818

272.6

[M+Na]+

660.59012

276.2

[M-H]-

636.59362

259.1

[M+NH4]+

655.63472

269.5

[M+K]+

676.56406

279.2

[M+H-H2O]+

620.59816

269.0

[M+HCOO]-

682.59910

264.7

[M+CH3COO]-

696.61475

271.6

[M+Na-2H]-

658.57557

253.1

[M]+

637.60035

266.7

[M]-

637.60145

266.7

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

Cer[as]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe