PubChemLite - Cer(d18:2/24:1) (C42H79NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h8,10,17-18,35,37,40-41,44-45H,3-7,9,11-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b10-8-,18-17-,37-35+/t40-,41+/m0/s1

InChIKey

NQNRUVQAQHEVGR-NCHVUCKSSA-N

Compound name

(Z)-N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]tetracos-15-enamide

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]+	646.61328	274.3
[M+Na]+	668.59522	279.9
[M-H]-	644.59872	260.0
[M+NH4]+	663.63982	271.9
[M+K]+	684.56916	282.3
[M+H-H2O]+	628.60326	271.2
[M+HCOO]-	690.60420	271.6
[M+CH3COO]-	704.61985	274.6
[M+Na-2H]-	666.58067	255.6
[M]+	645.60545	269.1
[M]-	645.60655	269.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.61328

274.3

[M+Na]+

668.59522

279.9

[M-H]-

644.59872

260.0

[M+NH4]+

663.63982

271.9

[M+K]+

684.56916

282.3

[M+H-H2O]+

628.60326

271.2

[M+HCOO]-

690.60420

271.6

[M+CH3COO]-

704.61985

274.6

[M+Na-2H]-

666.58067

255.6

[M]+

645.60545

269.1

[M]-

645.60655

269.1

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

Cer(d18:2/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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