| SpectraBase Compound ID | 5LOEKCT8FTC |
|---|---|
| InChI | InChI=1S/C59H91NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-51(64)60-47(48(63)42-40-38-36-34-14-12-10-8-6-4-2)46-70-58-56(69)54(67)57(50(45-62)72-58)73-59-55(68)53(66)52(65)49(44-61)71-59/h5-8,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37,40,42,47-50,52-59,61-63,65-69H,3-4,9-10,12,15,18,21,24,27,30,33,36,38-39,41,43-46H2,1-2H3,(H,60,64)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,34-14+,37-35-,42-40+ |
| InChIKey | LZTIMMSPRSIMHX-CNDDMCDHNA-N |
| Mol Weight | 1022.4 g/mol |
| Molecular Formula | C59H91NO13 |
| Exact Mass | 1021.649042 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 8kYEe20bXGr |
|---|---|
| Name | Hex2Cer 47:12;2O |
| Classification | Sphingolipids [SP] |
| Comments | Dihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1021.649041981 u |
| Formula | C59H91NO13 |
| InChI | InChI=1S/C59H91NO13/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-51(64)60-47(48(63)42-40-38-36-34-14-12-10-8-6-4-2)46-70-58-56(69)54(67)57(50(45-62)72-58)73-59-55(68)53(66)52(65)49(44-61)71-59/h5-8,11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37,40,42,47-50,52-59,61-63,65-69H,3-4,9-10,12,15,18,21,24,27,30,33,36,38-39,41,43-46H2,1-2H3,(H,60,64)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,26-25-,29-28-,32-31-,34-14+,37-35-,42-40+ |
| InChIKey | LZTIMMSPRSIMHX-CNDDMCDHNA-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)CCC\C=C/C\C=C/C\C=C/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 |