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SL 21:2;O/24:2

View entire compound with spectra: 3 MS (LC)

SL 21:2;O/24:2
SpectraBase Compound ID 7I9SmSHnpI7
InChI InChI=1S/C45H83NO5S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-45(48)46-43(42-52(49,50)51)44(47)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,30,32,38,40,43-44,47H,3-14,16,18-20,23-29,31,33-37,39,41-42H2,1-2H3,(H,46,48)(H,49,50,51)/b17-15-,22-21-,32-30+,40-38+
InChIKey YHVJERSDPHBGDV-SRCBHNQINA-N
Mol Weight 750.2 g/mol
Molecular Formula C45H83NO5S
Exact Mass 749.599196 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID KnCV9ovFyWi
Name SL 21:2;O/24:2
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 749.599195946 u
Formula C45H83NO5S
InChI InChI=1S/C45H83NO5S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-45(48)46-43(42-52(49,50)51)44(47)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,30,32,38,40,43-44,47H,3-14,16,18-20,23-29,31,33-37,39,41-42H2,1-2H3,(H,46,48)(H,49,50,51)/b17-15-,22-21-,32-30+,40-38+
InChIKey YHVJERSDPHBGDV-SRCBHNQINA-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 CCCCCCCCCCCC\C=C\CC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES