PubChemLite - Cer(d18:0/22:1(13z)) (C40H79NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C40H79NO3/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/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17-/t38-,39+/m0/s1

InChIKey

AOHMXFJFQLUIJL-RDUWXOKWSA-N

Compound name

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-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]+	622.61328	273.1
[M+Na]+	644.59522	277.8
[M-H]-	620.59872	257.8
[M+NH4]+	639.63982	270.0
[M+K]+	660.56916	280.2
[M+H-H2O]+	604.60326	270.0
[M+HCOO]-	666.60420	269.3
[M+CH3COO]-	680.61985	271.5
[M+Na-2H]-	642.58067	254.0
[M]+	621.60545	268.2
[M]-	621.60655	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.61328

273.1

[M+Na]+

644.59522

277.8

[M-H]-

620.59872

257.8

[M+NH4]+

639.63982

270.0

[M+K]+

660.56916

280.2

[M+H-H2O]+

604.60326

270.0

[M+HCOO]-

666.60420

269.3

[M+CH3COO]-

680.61985

271.5

[M+Na-2H]-

642.58067

254.0

[M]+

621.60545

268.2

[M]-

621.60655

268.2

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

Cer(d18:0/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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