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SL 20:3;O/26:0;O

View entire compound with spectra: 3 MS (LC)

SL 20:3;O/26:0;O
SpectraBase Compound ID 2OBMTWAtJn1
InChI InChI=1S/C46H87NO6S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)46(50)47-43(42-54(51,52)53)44(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h16,18,30,32,38,40,43-45,48-49H,3-15,17,19-29,31,33-37,39,41-42H2,1-2H3,(H,47,50)(H,51,52,53)/b18-16+,32-30+,40-38+
InChIKey LPRAHSZWODUWBZ-JDJIIKASNA-N
Mol Weight 782.3 g/mol
Molecular Formula C46H87NO6S
Exact Mass 781.625411 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Asn3DMHPUYs
Name SL 20:3;O/26:0;O
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 781.625410693 u
Formula C46H87NO6S
InChI InChI=1S/C46H87NO6S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)46(50)47-43(42-54(51,52)53)44(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h16,18,30,32,38,40,43-45,48-49H,3-15,17,19-29,31,33-37,39,41-42H2,1-2H3,(H,47,50)(H,51,52,53)/b18-16+,32-30+,40-38+
InChIKey LPRAHSZWODUWBZ-JDJIIKASNA-N
Ion Polarity P
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 CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES