| SpectraBase Spectrum ID |
LQYFFGZA7xR |
| Name |
NAGlySer 20:1/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
840.659153175 u |
| Formula |
C51H88N2O7 |
| InChI |
InChI=1S/C51H88N2O7/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-23-21-18-16-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h6,8,12,14,17-19,21,25,27,46-47,54H,3-5,7,9-11,13,15-16,20,22-24,26,28-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b8-6-,14-12-,19-17-,21-18-,27-25- |
| InChIKey |
CSKDAEMCOOHCNA-OWYWMOPGNA-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 |
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)CCCC\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 |
