PubChemLite - Cer(d14:2(4e,6e)/18:1(9z)) (C32H59NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H59NO3/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-12-10-8-6-4-2/h15-16,21,23,25,27,30-31,34-35H,3-14,17-20,22,24,26,28-29H2,1-2H3,(H,33,36)/b16-15-,23-21+,27-25+/t30-,31+/m0/s1

InChIKey

CGTRJQCZAJENJT-LPDDRZGOSA-N

Compound name

(Z)-N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]octadec-9-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]+	506.45678	241.3
[M+Na]+	528.43872	248.6
[M-H]-	504.44222	230.7
[M+NH4]+	523.48332	239.1
[M+K]+	544.41266	246.8
[M+H-H2O]+	488.44676	239.2
[M+HCOO]-	550.44770	242.3
[M+CH3COO]-	564.46335	246.5
[M+Na-2H]-	526.42417	226.7
[M]+	505.44895	236.5
[M]-	505.45005	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.45678

241.3

[M+Na]+

528.43872

248.6

[M-H]-

504.44222

230.7

[M+NH4]+

523.48332

239.1

[M+K]+

544.41266

246.8

[M+H-H2O]+

488.44676

239.2

[M+HCOO]-

550.44770

242.3

[M+CH3COO]-

564.46335

246.5

[M+Na-2H]-

526.42417

226.7

[M]+

505.44895

236.5

[M]-

505.45005

236.5

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

Cer(d14:2(4e,6e)/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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