| SpectraBase Spectrum ID |
DOCRAD3e3pd |
| Name |
NAGlySer 18:3/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl glycyl serine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
808.596552917 u |
| Formula |
C49H80N2O7 |
| InChI |
InChI=1S/C49H80N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-44(39-35-31-29-32-36-40-46(53)50-42-47(54)51-45(43-52)49(56)57)58-48(55)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23,25,44-45,52H,3-4,9-10,15-16,21-22,24,26-43H2,1-2H3,(H,50,53)(H,51,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23- |
| InChIKey |
QURHJRUOWAZLHJ-ABKIDBDBNA-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/CCCCCCCC(=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 |
