PubChemLite - N-(hexadecanoyl)-deoxysphing-4-enine-1-sulfonate (C34H67NO5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)(=O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C34H67NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b29-27+/t32-,33+/m0/s1

InChIKey

SJXHOVSBAHNRQL-TURZORIXSA-N

Compound name

(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-ene-1-sulfonic acid

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]+	602.48128	258.3
[M+Na]+	624.46322	261.7
[M-H]-	600.46672	246.8
[M+NH4]+	619.50782	257.9
[M+K]+	640.43716	263.4
[M+H-H2O]+	584.47126	254.1
[M+HCOO]-	646.47220	257.8
[M+CH3COO]-	660.48785	260.7
[M+Na-2H]-	622.44867	240.7
[M]+	601.47345	256.3
[M]-	601.47455	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.48128

258.3

[M+Na]+

624.46322

261.7

[M-H]-

600.46672

246.8

[M+NH4]+

619.50782

257.9

[M+K]+

640.43716

263.4

[M+H-H2O]+

584.47126

254.1

[M+HCOO]-

646.47220

257.8

[M+CH3COO]-

660.48785

260.7

[M+Na-2H]-

622.44867

240.7

[M]+

601.47345

256.3

[M]-

601.47455

256.3

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

N-(hexadecanoyl)-deoxysphing-4-enine-1-sulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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