SpectraBase Compound ID | EdkNBXh0uxW |
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InChI | InChI=1S/C53H82N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-52(59)62-48(42-38-34-31-29-27-14-12-10-8-6-4-2)43-39-35-33-36-40-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5-8,11-14,16-17,19-20,22-23,25-26,29,31,38,42,48-49,56H,3-4,9-10,15,18,21,24,27-28,30,32-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,23-22-,26-25-,31-29-,42-38- |
InChIKey | AUWZLWRSWBLBGQ-ACNQUWLXNA-N |
Mol Weight | 859.2 g/mol |
Molecular Formula | C53H82N2O7 |
Exact Mass | 858.612203 g/mol |
SpectraBase Spectrum ID | KIOGiKPVDPc |
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Name | NAGlySer 26:6/22:4 |
Classification | Fatty acyls [FA] |
Comments | N-acyl glycyl serine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 858.612202981 u |
Formula | C53H82N2O7 |
InChI | InChI=1S/C53H82N2O7/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-52(59)62-48(42-38-34-31-29-27-14-12-10-8-6-4-2)43-39-35-33-36-40-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h5-8,11-14,16-17,19-20,22-23,25-26,29,31,38,42,48-49,56H,3-4,9-10,15,18,21,24,27-28,30,32-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,17-16-,20-19-,23-22-,26-25-,31-29-,42-38- |
InChIKey | AUWZLWRSWBLBGQ-ACNQUWLXNA-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/C\C=C/C\C=C/CCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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 |