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SL 12:1;O/26:3

View entire compound with spectra: 3 MS (LC)

SL 12:1;O/26:3
SpectraBase Compound ID 1tUSCjIrID2
InChI InChI=1S/C38H69NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-38(41)39-36(35-45(42,43)44)37(40)33-31-29-27-10-8-6-4-2/h13-14,16-17,19-20,31,33,36-37,40H,3-12,15,18,21-30,32,34-35H2,1-2H3,(H,39,41)(H,42,43,44)/b14-13-,17-16-,20-19-,33-31+
InChIKey GVGNCBHTOUHZJK-FTXKHVCVNA-N
Mol Weight 652.0 g/mol
Molecular Formula C38H69NO5S
Exact Mass 651.489645 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 6G3bOQ5RR4f
Name SL 12:1;O/26:3
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 651.489645495 u
Formula C38H69NO5S
InChI InChI=1S/C38H69NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-38(41)39-36(35-45(42,43)44)37(40)33-31-29-27-10-8-6-4-2/h13-14,16-17,19-20,31,33,36-37,40H,3-12,15,18,21-30,32,34-35H2,1-2H3,(H,39,41)(H,42,43,44)/b14-13-,17-16-,20-19-,33-31+
InChIKey GVGNCBHTOUHZJK-FTXKHVCVNA-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 CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)\C=C\CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES