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AHexCer (O-18:4)17:1;2O/18:1;O
SpectraBase Compound ID 5e3MIWi7oqy
InChI InChI=1S/C59H103NO10/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-54(64)70-57-56(66)55(65)53(48-61)69-59(57)68-49-50(51(62)45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-58(67)52(63)46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,13,16,19-20,22-23,25,27,42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-12,14-15,17-18,21,24,26,28-41,43-44,46-49H2,1-3H3,(H,60,67)/b10-7+,16-13+,22-19+,23-20-,27-25-,45-42?
InChIKey MOZKLLLORPLWBO-QSTQCNRUNA-N
Mol Weight 986.5 g/mol
Molecular Formula C59H103NO10
Exact Mass 985.758199 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID I3UVUnuTt1z
Name AHexCer (O-18:4)17:1;2O/18:1;O
Classification Sphingolipids [SP]
Comments Acylhexosylceramide
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 985.758198511 u
Formula C59H103NO10
InChI InChI=1S/C59H103NO10/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-54(64)70-57-56(66)55(65)53(48-61)69-59(57)68-49-50(51(62)45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-58(67)52(63)46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,13,16,19-20,22-23,25,27,42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-12,14-15,17-18,21,24,26,28-41,43-44,46-49H2,1-3H3,(H,60,67)/b10-7+,16-13+,22-19+,23-20-,27-25-,45-42?
InChIKey MOZKLLLORPLWBO-QSTQCNRUNA-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+CH3COO]-
SMILES CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/C=C/CC)NC(=O)C(O)CCCCCCCC\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES