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SL 26:1;O/24:2

View entire compound with spectra: 3 MS (LC)

SL 26:1;O/24:2
SpectraBase Compound ID L9ErUpeIyKC
InChI InChI=1S/C50H95NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(52)48(47-57(54,55)56)51-50(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,43,45,48-49,52H,3-15,17,19-21,23,25-42,44,46-47H2,1-2H3,(H,51,53)(H,54,55,56)/b18-16-,24-22-,45-43+
InChIKey PVUMKOFAEDXTPX-ZNUMJTJRNA-N
Mol Weight 822.4 g/mol
Molecular Formula C50H95NO5S
Exact Mass 821.693096 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 9kRAhy7fcDG
Name SL 26:1;O/24:2
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 821.693096332 u
Formula C50H95NO5S
InChI InChI=1S/C50H95NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(52)48(47-57(54,55)56)51-50(53)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,43,45,48-49,52H,3-15,17,19-21,23,25-42,44,46-47H2,1-2H3,(H,51,53)(H,54,55,56)/b18-16-,24-22-,45-43+
InChIKey PVUMKOFAEDXTPX-ZNUMJTJRNA-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+NH4]+
SMILES CCCCCCCCCCCCCCCCCCCCC\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