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AHexCer (O-16:5)17:1;2O/28:0;O
SpectraBase Compound ID IL9fPbdqqgx
InChI InChI=1S/C67H119NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(71)66(75)68-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-76-67-65(64(74)63(73)61(56-69)77-67)78-62(72)55-52-49-46-43-40-36-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,36,40,43,46,50,53,58-61,63-65,67,69-71,73-74H,4-7,9-10,12-13,15-16,18-19,21-22,24-35,37-39,41-42,44-45,47-49,51-52,54-57H2,1-3H3,(H,68,75)/b11-8+,17-14+,23-20-,40-36-,46-43+,53-50?
InChIKey AHUDVZUCDGNYGJ-IWVNLLJBNA-N
Mol Weight 1098.7 g/mol
Molecular Formula C67H119NO10
Exact Mass 1097.883399 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID CSgwTuJlqAl
Name AHexCer (O-16:5)17:1;2O/28:0;O
Classification Sphingolipids [SP]
Comments Acylhexosylceramide
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1097.883399026 u
Formula C67H119NO10
InChI InChI=1S/C67H119NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-60(71)66(75)68-58(59(70)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-76-67-65(64(74)63(73)61(56-69)77-67)78-62(72)55-52-49-46-43-40-36-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,36,40,43,46,50,53,58-61,63-65,67,69-71,73-74H,4-7,9-10,12-13,15-16,18-19,21-22,24-35,37-39,41-42,44-45,47-49,51-52,54-57H2,1-3H3,(H,68,75)/b11-8+,17-14+,23-20-,40-36-,46-43+,53-50?
InChIKey AHUDVZUCDGNYGJ-IWVNLLJBNA-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 CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC)C(O)C=CCCCCCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES