| SpectraBase Compound ID | 4QQ94Xf7Dla |
|---|---|
| InChI | InChI=1S/C49H77NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(54)50-37(38(53)32-30-28-26-24-14-12-10-8-6-4-2)36-60-48-46(59)44(57)47(40(35-52)62-48)63-49-45(58)43(56)42(55)39(34-51)61-49/h5-8,11,13-14,16-17,19-20,22-24,27,29-30,32,37-40,42-49,51-53,55-59H,3-4,9-10,12,15,18,21,25-26,28,31,33-36H2,1-2H3,(H,50,54)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,24-14+,29-27-,32-30+ |
| InChIKey | VGLDTOQOIOPBKE-ROOFROAXNA-N |
| Mol Weight | 888.1 g/mol |
| Molecular Formula | C49H77NO13 |
| Exact Mass | 887.539492 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5yWy2wsMGxK |
|---|---|
| Name | Hex2Cer 37:9;2O |
| Classification | Sphingolipids [SP] |
| Comments | Dihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 887.539491530 u |
| Formula | C49H77NO13 |
| InChI | InChI=1S/C49H77NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-41(54)50-37(38(53)32-30-28-26-24-14-12-10-8-6-4-2)36-60-48-46(59)44(57)47(40(35-52)62-48)63-49-45(58)43(56)42(55)39(34-51)61-49/h5-8,11,13-14,16-17,19-20,22-24,27,29-30,32,37-40,42-49,51-53,55-59H,3-4,9-10,12,15,18,21,25-26,28,31,33-36H2,1-2H3,(H,50,54)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,24-14+,29-27-,32-30+ |
| InChIKey | VGLDTOQOIOPBKE-ROOFROAXNA-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 | CC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CC\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 |