SpectraBase Compound ID | JtPemhFRHL4 |
---|---|
InChI | InChI=1S/C43H64N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-42(49)52-38(32-28-24-8-6-4-2)33-29-25-23-26-30-34-40(47)44-36-41(48)45-39(37-46)43(50)51/h5-8,10-11,13-14,16-17,19-20,22,27-29,32-33,38-39,46H,3-4,9,12,15,18,21,23-26,30-31,34-37H2,1-2H3,(H,44,47)(H,45,48)(H,50,51)/b7-5-,8-6-,11-10-,14-13-,17-16-,20-19-,27-22-,32-28-,33-29- |
InChIKey | KRXYYVVYVNGABN-YRZWZXCBNA-N |
Mol Weight | 721.0 g/mol |
Molecular Formula | C43H64N2O7 |
Exact Mass | 720.471352 g/mol |
SpectraBase Spectrum ID | GVW3SUuqfzu |
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Name | NAGlySer 22:6/16:3 |
Classification | Fatty acyls [FA] |
Comments | N-acyl glycyl serine |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 720.471352402 u |
Formula | C43H64N2O7 |
InChI | InChI=1S/C43H64N2O7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-35-42(49)52-38(32-28-24-8-6-4-2)33-29-25-23-26-30-34-40(47)44-36-41(48)45-39(37-46)43(50)51/h5-8,10-11,13-14,16-17,19-20,22,27-29,32-33,38-39,46H,3-4,9,12,15,18,21,23-26,30-31,34-37H2,1-2H3,(H,44,47)(H,45,48)(H,50,51)/b7-5-,8-6-,11-10-,14-13-,17-16-,20-19-,27-22-,32-28-,33-29- |
InChIKey | KRXYYVVYVNGABN-YRZWZXCBNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC(\C=C/CCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\C=C/C\C=C/CC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |