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SL 21:3;O/20:0;O
SpectraBase Compound ID DvsSk8ip3Wq
InChI InChI=1S/C41H77NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-49(46,47)48)42-41(45)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,25,27,33,35,38-40,43-44H,3-16,18,20-24,26,28-32,34,36-37H2,1-2H3,(H,42,45)(H,46,47,48)/b19-17+,27-25+,35-33+
InChIKey RUHXYPGCZWBBNF-AGRBVOOYNA-N
Mol Weight 712.1 g/mol
Molecular Formula C41H77NO6S
Exact Mass 711.54716 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Er2asZyINO0
Name SL 21:3;O/20:0;O
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 711.547160371 u
Formula C41H77NO6S
InChI InChI=1S/C41H77NO6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(43)38(37-49(46,47)48)42-41(45)40(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,25,27,33,35,38-40,43-44H,3-16,18,20-24,26,28-32,34,36-37H2,1-2H3,(H,42,45)(H,46,47,48)/b19-17+,27-25+,35-33+
InChIKey RUHXYPGCZWBBNF-AGRBVOOYNA-N
Ion Polarity N
Literature Reference Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163.
Literature Reference DOI https://doi.org/10.1038/s41587-020-0531-2
Precursor Ion [M-H]-
SMILES CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES