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SL 18:1;O/18:3

View entire compound with spectra: 3 MS (LC)

SL 18:1;O/18:3
SpectraBase Compound ID LbYK4PFCZgW
InChI InChI=1S/C36H65NO5S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,29,31,34-35,38H,3-4,6,8-10,12,14-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H,40,41,42)/b7-5-,13-11-,18-17-,31-29+
InChIKey GKNNAIJXZPASLB-CWOIANRSNA-N
Mol Weight 624.0 g/mol
Molecular Formula C36H65NO5S
Exact Mass 623.458345 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7uvf65L9IBX
Name SL 18:1;O/18:3
Classification Sphingolipids [SP]
Comments Sulfonolipid
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 623.458345366 u
Formula C36H65NO5S
InChI InChI=1S/C36H65NO5S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,29,31,34-35,38H,3-4,6,8-10,12,14-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H,40,41,42)/b7-5-,13-11-,18-17-,31-29+
InChIKey GKNNAIJXZPASLB-CWOIANRSNA-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 CCCCCCCCCCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES