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HexCer 57:4;3O(FA 21:0)
SpectraBase Compound ID 1wxo4PftNwZ
InChI InChI=1S/C84H157NO10/c1-3-5-7-9-11-13-15-16-17-18-43-46-49-52-56-60-64-68-72-80(89)93-73-69-65-61-57-53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-38-40-42-45-48-51-55-59-63-67-71-79(88)85-76(75-94-84-83(92)82(91)81(90)78(74-86)95-84)77(87)70-66-62-58-54-14-12-10-8-6-4-2/h14,19-20,23,25,54,66,70,76-78,81-84,86-87,90-92H,3-13,15-18,21-22,24,26-53,55-65,67-69,71-75H2,1-2H3,(H,85,88)/b20-19-,25-23-,54-14+,70-66+
InChIKey KTYBWKCDHXLFAK-RMWRHYLRNA-N
Mol Weight 1341.2 g/mol
Molecular Formula C84H157NO10
Exact Mass 1340.18075 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID EMqYRdmWN1I
Name HexCer 57:4;3O(FA 21:0)
Classification Sphingolipids [SP]
Comments Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1340.180750249 u
Formula C84H157NO10
InChI InChI=1S/C84H157NO10/c1-3-5-7-9-11-13-15-16-17-18-43-46-49-52-56-60-64-68-72-80(89)93-73-69-65-61-57-53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-38-40-42-45-48-51-55-59-63-67-71-79(88)85-76(75-94-84-83(92)82(91)81(90)78(74-86)95-84)77(87)70-66-62-58-54-14-12-10-8-6-4-2/h14,19-20,23,25,54,66,70,76-78,81-84,86-87,90-92H,3-13,15-18,21-22,24,26-53,55-65,67-69,71-75H2,1-2H3,(H,85,88)/b20-19-,25-23-,54-14+,70-66+
InChIKey KTYBWKCDHXLFAK-RMWRHYLRNA-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+HCOO]-
SMILES CCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES