PubChemLite - N-(3e-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate (C34H65NO5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CS(=O)(=O)O)NC(=O)C/C=C/CCCCCCCCCCCC)O

InChI

InChI=1S/C34H65NO5S/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/h26-29,32-33,36H,3-25,30-31H2,1-2H3,(H,35,37)(H,38,39,40)/b28-26+,29-27+/t32-,33+/m0/s1

InChIKey

FPTGOQRFJXQGQS-SAWZVONUSA-N

Compound name

(E,2R,3R)-2-[[(E)-hexadec-3-enoyl]amino]-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]+	600.46568	256.2
[M+Na]+	622.44762	260.1
[M-H]-	598.45112	245.5
[M+NH4]+	617.49222	256.1
[M+K]+	638.42156	261.4
[M+H-H2O]+	582.45566	251.9
[M+HCOO]-	644.45660	256.5
[M+CH3COO]-	658.47225	259.4
[M+Na-2H]-	620.43307	239.0
[M]+	599.45785	253.9
[M]-	599.45895	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.46568

256.2

[M+Na]+

622.44762

260.1

[M-H]-

598.45112

245.5

[M+NH4]+

617.49222

256.1

[M+K]+

638.42156

261.4

[M+H-H2O]+

582.45566

251.9

[M+HCOO]-

644.45660

256.5

[M+CH3COO]-

658.47225

259.4

[M+Na-2H]-

620.43307

239.0

[M]+

599.45785

253.9

[M]-

599.45895

253.9

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

N-(3e-hexadecenoyl)-deoxysphing-4-enine-1-sulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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