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SHexCer 26:0;2O/12:1;O
SpectraBase Compound ID 3LJOK3ykVOU
InChI InChI=1S/C44H85NO12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-37(47)36(45-43(51)38(48)33-31-29-26-12-10-8-6-4-2)35-55-44-41(50)42(57-58(52,53)54)40(49)39(34-46)56-44/h26,29,36-42,44,46-50H,3-25,27-28,30-35H2,1-2H3,(H,45,51)(H,52,53,54)/b29-26-
InChIKey UNHGUTDQWJXNRK-WCTVFOPTNA-N
Mol Weight 852.2 g/mol
Molecular Formula C44H85NO12S
Exact Mass 851.579248 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID B6UctePZXSs
Name SHexCer 26:0;2O/12:1;O
Classification Sphingolipids [SP]
Comments Sulfatide
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 851.579248343 u
Formula C44H85NO12S
InChI InChI=1S/C44H85NO12S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28-30-32-37(47)36(45-43(51)38(48)33-31-29-26-12-10-8-6-4-2)35-55-44-41(50)42(57-58(52,53)54)40(49)39(34-46)56-44/h26,29,36-42,44,46-50H,3-25,27-28,30-35H2,1-2H3,(H,45,51)(H,52,53,54)/b29-26-
InChIKey UNHGUTDQWJXNRK-WCTVFOPTNA-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+H]+
SMILES CCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CC\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES