| SpectraBase Compound ID | 4kg9ZTqucnA |
|---|---|
| InChI | InChI=1S/C39H65NO6/c1-5-6-7-8-9-10-11-12-13-14-15-37(45)46-29-22-23-38(3)28(24-29)17-18-30-32-20-19-31(39(32,4)34(41)25-33(30)38)27(2)16-21-35(42)40-26-36(43)44/h7-8,27-34,41H,5-6,9-26H2,1-4H3,(H,40,42)(H,43,44)/b8-7- |
| InChIKey | CITQKNMEVZJKSH-FPLPWBNLNA-N |
| Mol Weight | 644.0 g/mol |
| Molecular Formula | C39H65NO6 |
| Exact Mass | 643.481189 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | U9P8vYWQ5J |
|---|---|
| Name | ST 24:1;O4;G/13:1 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 643.481188811 u |
| Formula | C39H65NO6 |
| InChI | InChI=1S/C39H65NO6/c1-5-6-7-8-9-10-11-12-13-14-15-37(45)46-29-22-23-38(3)28(24-29)17-18-30-32-20-19-31(39(32,4)34(41)25-33(30)38)27(2)16-21-35(42)40-26-36(43)44/h7-8,27-34,41H,5-6,9-26H2,1-4H3,(H,40,42)(H,43,44)/b8-7- |
| InChIKey | CITQKNMEVZJKSH-FPLPWBNLNA-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 | CCC\C=C/CCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(=O)NCC(O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |