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HexCer 16:2;2O/28:7
SpectraBase Compound ID 8CsHpZ03SQy
InChI InChI=1S/C50H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,28-31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-15,18,21,24,27,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,30-28-,31-29+,39-37+
InChIKey XNGWLVGWBUXKDP-CFWHQGCLNA-N
Mol Weight 824.2 g/mol
Molecular Formula C50H81NO8
Exact Mass 823.596219 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID KUnQUG4XC5n
Name HexCer 16:2;2O/28:7
Classification Sphingolipids [SP]
Comments Hexosylceramide non-hydroxyfatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 823.596218564 u
Formula C50H81NO8
InChI InChI=1S/C50H81NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(54)51-43(42-58-50-49(57)48(56)47(55)45(41-52)59-50)44(53)39-37-35-33-31-29-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,28-31,37,39,43-45,47-50,52-53,55-57H,3-4,6,8-10,12,14-15,18,21,24,27,32-36,38,40-42H2,1-2H3,(H,51,54)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,30-28-,31-29+,39-37+
InChIKey XNGWLVGWBUXKDP-CFWHQGCLNA-N
Ion Polarity N
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 CCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\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