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HexCer 17:2;2O/38:3;2O
SpectraBase Compound ID v5i5kLbrvZ
InChI InChI=1S/C61H111NO10/c1-3-5-7-9-11-13-15-28-31-35-39-43-47-54(64)53(52-71-61-60(69)59(68)58(67)55(51-63)72-61)62-56(65)48-44-40-36-32-29-25-23-21-19-17-16-18-20-22-24-26-30-34-38-42-46-50-70-57(66)49-45-41-37-33-27-14-12-10-8-6-4-2/h26,28,30-31,38,42-43,47,53-55,58-61,63-64,67-69H,3-25,27,29,32-37,39-41,44-46,48-52H2,1-2H3,(H,62,65)/b30-26-,31-28+,42-38-,47-43+
InChIKey COGJFQTWIHMBOM-LUHOUBKDNA-N
Mol Weight 1018.6 g/mol
Molecular Formula C61H111NO10
Exact Mass 1017.820799 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 6nFJJ4rLjpI
Name HexCer 17:2;2O/38:3;2O
Classification Sphingolipids [SP]
Comments Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1017.820798768 u
Formula C61H111NO10
InChI InChI=1S/C61H111NO10/c1-3-5-7-9-11-13-15-28-31-35-39-43-47-54(64)53(52-71-61-60(69)59(68)58(67)55(51-63)72-61)62-56(65)48-44-40-36-32-29-25-23-21-19-17-16-18-20-22-24-26-30-34-38-42-46-50-70-57(66)49-45-41-37-33-27-14-12-10-8-6-4-2/h26,28,30-31,38,42-43,47,53-55,58-61,63-64,67-69H,3-25,27,29,32-37,39-41,44-46,48-52H2,1-2H3,(H,62,65)/b30-26-,31-28+,42-38-,47-43+
InChIKey COGJFQTWIHMBOM-LUHOUBKDNA-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 CCCCCCCCCCCCCC(=O)OCC\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES