| SpectraBase Compound ID | 8xCLS8uVYva |
|---|---|
| InChI | InChI=1S/C52H90N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44-51(58)61-47(41-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-39-40-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h6,8,12,14,18,27,31,33,37,41,47-48,55H,3-5,7,9-11,13,15-17,19-26,28-30,32,34-36,38-40,42-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b8-6-,14-12-,27-18-,33-31-,41-37- |
| InChIKey | DVFQPQISSUEFDH-RKNRJRNWNA-N |
| Mol Weight | 855.3 g/mol |
| Molecular Formula | C52H90N2O7 |
| Exact Mass | 854.674803 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B3WoJW63kwW |
|---|---|
| Name | NAGlySer 25:0/22:5 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 854.674803239 u |
| Formula | C52H90N2O7 |
| InChI | InChI=1S/C52H90N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44-51(58)61-47(41-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)42-39-40-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h6,8,12,14,18,27,31,33,37,41,47-48,55H,3-5,7,9-11,13,15-17,19-26,28-30,32,34-36,38-40,42-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b8-6-,14-12-,27-18-,33-31-,41-37- |
| InChIKey | DVFQPQISSUEFDH-RKNRJRNWNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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 |