PubChemLite - Cer(d14:2(4e,6e)/22:1(13z)(2oh)) (C36H67NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-12-10-8-6-4-2/h15-16,24,26,28,30,33-35,38-40H,3-14,17-23,25,27,29,31-32H2,1-2H3,(H,37,41)/b16-15-,26-24+,30-28+/t33-,34+,35?/m0/s1

InChIKey

ZXQRJRUZQFLTJC-FTXQQGTRSA-N

Compound name

(Z)-N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]-2-hydroxydocos-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]+	578.51428	254.3
[M+Na]+	600.49622	259.8
[M-H]-	576.49972	243.9
[M+NH4]+	595.54082	252.0
[M+K]+	616.47016	260.3
[M+H-H2O]+	560.50426	251.3
[M+HCOO]-	622.50520	249.7
[M+CH3COO]-	636.52085	258.1
[M+Na-2H]-	598.48167	237.6
[M]+	577.50645	248.1
[M]-	577.50755	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.51428

254.3

[M+Na]+

600.49622

259.8

[M-H]-

576.49972

243.9

[M+NH4]+

595.54082

252.0

[M+K]+

616.47016

260.3

[M+H-H2O]+

560.50426

251.3

[M+HCOO]-

622.50520

249.7

[M+CH3COO]-

636.52085

258.1

[M+Na-2H]-

598.48167

237.6

[M]+

577.50645

248.1

[M]-

577.50755

248.1

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)/22:1(13z)(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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