| SpectraBase Compound ID | 3R1rCIoDo1s |
|---|---|
| InChI | InChI=1S/C66H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-60(69)59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)67-62(70)56-54-52-50-48-46-44-42-40-37-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37-40,44-47,50,52-53,55,59-61,63-66,68-69,71-73H,3-5,7,9-11,13,15-17,19,21-36,41-43,48-49,51,54,56-58H2,1-2H3,(H,67,70)/b8-6-,14-12-,20-18-,39-38+,40-37-,46-44-,47-45+,52-50-,55-53+ |
| InChIKey | KBLYLGBFWFUINT-YSQCXZGNNA-N |
| Mol Weight | 1048.6 g/mol |
| Molecular Formula | C66H113NO8 |
| Exact Mass | 1047.84662 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 | AH1cJP8Pm62 |
|---|---|
| Name | HexCer 38:3;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1047.846619595 u |
| Formula | C66H113NO8 |
| InChI | InChI=1S/C66H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-53-55-60(69)59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)67-62(70)56-54-52-50-48-46-44-42-40-37-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37-40,44-47,50,52-53,55,59-61,63-66,68-69,71-73H,3-5,7,9-11,13,15-17,19,21-36,41-43,48-49,51,54,56-58H2,1-2H3,(H,67,70)/b8-6-,14-12-,20-18-,39-38+,40-37-,46-44-,47-45+,52-50-,55-53+ |
| InChIKey | KBLYLGBFWFUINT-YSQCXZGNNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)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 |