Dataset

N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N101912_1273 contains the MS2 mass spectrum of N-Heptadecanoyl-D-erythro-Sphingosine with the InChIkey ICWGMOFDULMCFL-QKSCFGQVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1
SMILES OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
InChI Key ICWGMOFDULMCFL-QKSCFGQVSA-N
Molecular Formula C35H69NO3
Exact Mass 551.528 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N101912_1273
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MetadataPublished 2022-04-08
Related Molecule
  • N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    44584335 PubChem
    67492-16-4 ACToR
    257099 Brenda
    PD061088 ProbesDrugs
    60057100 NMRShiftDB
    SLM:000395710 SwissLipids
    MTBLC86513 Metabolights
    ZINC000042875464 ZINC
    J2.856.007I Nikkaji
    DTXSID40659571 EPA CompTox Dashboard
    LMSP02010020 LipidMaps
    J1.008.004E Nikkaji
    86513 ChEBI
    HMDB0240678 Human Metabolome Database
    CHEMBL514890 ChEMBL
    The data in this table is sourced from UniChem at EBI.