| SpectraBase Compound ID | 4dztMYClhgX |
|---|---|
| InChI | InChI=1S/C67H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-33-34-36-38-40-42-44-46-48-50-52-54-56-61(70)60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)68-63(71)57-55-53-51-49-47-45-43-41-39-37-35-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,32,35,46,48,54,56,60-62,64-67,69-70,72-74H,3-5,7,9-11,13,15-17,19,21-23,25,27-31,33-34,36-45,47,49-53,55,57-59H2,1-2H3,(H,68,71)/b8-6-,14-12-,20-18-,26-24-,35-32-,48-46+,56-54+ |
| InChIKey | RXOLHJFBDPUUSL-FFYFMGOWNA-N |
| Mol Weight | 1066.7 g/mol |
| Molecular Formula | C67H119NO8 |
| Exact Mass | 1065.89357 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GGx2WFIBh6S |
|---|---|
| Name | HexCer 33:2;2O/28:5 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1065.893569788 u |
| Formula | C67H119NO8 |
| InChI | InChI=1S/C67H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-33-34-36-38-40-42-44-46-48-50-52-54-56-61(70)60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)68-63(71)57-55-53-51-49-47-45-43-41-39-37-35-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,32,35,46,48,54,56,60-62,64-67,69-70,72-74H,3-5,7,9-11,13,15-17,19,21-23,25,27-31,33-34,36-45,47,49-53,55,57-59H2,1-2H3,(H,68,71)/b8-6-,14-12-,20-18-,26-24-,35-32-,48-46+,56-54+ |
| InChIKey | RXOLHJFBDPUUSL-FFYFMGOWNA-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 | CCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC\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 |