| SpectraBase Compound ID | 7XXvJ6RQF2w |
|---|---|
| InChI | InChI=1S/C57H92N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-56(63)66-52(46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2)47-43-39-37-40-44-48-54(61)58-50-55(62)59-53(51-60)57(64)65/h5-8,11-14,17-19,21-22,24-25,27,31,33,52-53,60H,3-4,9-10,15-16,20,23,26,28-30,32,34-51H2,1-2H3,(H,58,61)(H,59,62)(H,64,65)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,27-18-,33-31- |
| InChIKey | IDKVHMCMBSGGDC-WLRCCPLZNA-N |
| Mol Weight | 917.4 g/mol |
| Molecular Formula | C57H92N2O7 |
| Exact Mass | 916.690453 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | E2z2EhsNTW2 |
|---|---|
| Name | NAGlySer 26:5/26:4 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 916.690453303 u |
| Formula | C57H92N2O7 |
| InChI | InChI=1S/C57H92N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-49-56(63)66-52(46-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2)47-43-39-37-40-44-48-54(61)58-50-55(62)59-53(51-60)57(64)65/h5-8,11-14,17-19,21-22,24-25,27,31,33,52-53,60H,3-4,9-10,15-16,20,23,26,28-30,32,34-51H2,1-2H3,(H,58,61)(H,59,62)(H,64,65)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-24-,27-18-,33-31- |
| InChIKey | IDKVHMCMBSGGDC-WLRCCPLZNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CCCCCCCCC\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 |