SpectraBase Compound ID | A0uBwiw0G01 |
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InChI | InChI=1S/C22H39NO13/c1-3-4-5-6-12(27)11(23-10(2)26)9-33-21-19(32)17(30)20(14(8-25)35-21)36-22-18(31)16(29)15(28)13(7-24)34-22/h5-6,11-22,24-25,27-32H,3-4,7-9H2,1-2H3,(H,23,26)/b6-5+ |
InChIKey | HGJDPDFYLZGRGY-AATRIKPKNA-N |
Mol Weight | 525.5 g/mol |
Molecular Formula | C22H39NO13 |
Exact Mass | 525.24214 g/mol |
SpectraBase Spectrum ID | CbnJhJMYb5Z |
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Name | Hex2Cer 10:1;2O |
Classification | Sphingolipids [SP] |
Comments | Dihexosylceramide |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 525.242140307 u |
Formula | C22H39NO13 |
InChI | InChI=1S/C22H39NO13/c1-3-4-5-6-12(27)11(23-10(2)26)9-33-21-19(32)17(30)20(14(8-25)35-21)36-22-18(31)16(29)15(28)13(7-24)34-22/h5-6,11-22,24-25,27-32H,3-4,7-9H2,1-2H3,(H,23,26)/b6-5+ |
InChIKey | HGJDPDFYLZGRGY-AATRIKPKNA-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+HCOO]- |
SMILES | CCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(C)=O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |