SpectraBase Compound ID | 2hjT7H0B418 |
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InChI | InChI=1S/C68H111NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-34-36-38-41-44-47-50-53-56-63(73)79-66-65(75)64(74)62(57-70)78-68(66)77-58-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)69-67(76)61(72)55-52-49-46-43-40-37-35-33-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-31,33-36,40,43,49,51-52,54,59-62,64-66,68,70-72,74-75H,4-7,9-10,12-15,18,21-23,28-29,32,37-39,41-42,44-48,50,53,55-58H2,1-3H3,(H,69,76)/b11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,35-33-,36-34-,43-40-,52-49-,54-51? |
InChIKey | MUXYDKZQVBMUIH-ZKAFTREQNA-N |
Mol Weight | 1102.6 g/mol |
Molecular Formula | C68H111NO10 |
Exact Mass | 1101.820799 g/mol |
SpectraBase Spectrum ID | 26YVqaFFUdS |
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Name | AHexCer (O-24:4)16:1;2O/22:6;O |
Classification | Sphingolipids [SP] |
Comments | Acylhexosylceramide |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1101.820798768 u |
Formula | C68H111NO10 |
InChI | InChI=1S/C68H111NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-34-36-38-41-44-47-50-53-56-63(73)79-66-65(75)64(74)62(57-70)78-68(66)77-58-59(60(71)54-51-48-45-42-39-21-18-15-12-9-6-3)69-67(76)61(72)55-52-49-46-43-40-37-35-33-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-31,33-36,40,43,49,51-52,54,59-62,64-66,68,70-72,74-75H,4-7,9-10,12-15,18,21-23,28-29,32,37-39,41-42,44-48,50,53,55-58H2,1-3H3,(H,69,76)/b11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,35-33-,36-34-,43-40-,52-49-,54-51? |
InChIKey | MUXYDKZQVBMUIH-ZKAFTREQNA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)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 |