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HexCer 45:4;3O(FA 17:2)
SpectraBase Compound ID 6Fg5EBCjdAC
InChI InChI=1S/C68H121NO10/c1-3-5-7-9-11-13-14-15-33-36-40-44-48-52-56-64(73)77-57-53-49-45-41-37-34-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-35-39-43-47-51-55-63(72)69-60(61(71)54-50-46-42-38-12-10-8-6-4-2)59-78-68-67(76)66(75)65(74)62(58-70)79-68/h4,6,9,11-12,14-17,38,50,54,60-62,65-68,70-71,74-76H,3,5,7-8,10,13,18-37,39-49,51-53,55-59H2,1-2H3,(H,69,72)/b6-4+,11-9-,15-14-,17-16-,38-12+,54-50+
InChIKey YNBCCBOUIBBIKG-WNSBPJCHNA-N
Mol Weight 1112.7 g/mol
Molecular Formula C68H121NO10
Exact Mass 1111.899049 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID kHYllL5wqp
Name HexCer 45:4;3O(FA 17:2)
Classification Sphingolipids [SP]
Comments Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1111.899049090 u
Formula C68H121NO10
InChI InChI=1S/C68H121NO10/c1-3-5-7-9-11-13-14-15-33-36-40-44-48-52-56-64(73)77-57-53-49-45-41-37-34-31-29-27-25-23-21-19-17-16-18-20-22-24-26-28-30-32-35-39-43-47-51-55-63(72)69-60(61(71)54-50-46-42-38-12-10-8-6-4-2)59-78-68-67(76)66(75)65(74)62(58-70)79-68/h4,6,9,11-12,14-17,38,50,54,60-62,65-68,70-71,74-76H,3,5,7-8,10,13,18-37,39-49,51-53,55-59H2,1-2H3,(H,69,72)/b6-4+,11-9-,15-14-,17-16-,38-12+,54-50+
InChIKey YNBCCBOUIBBIKG-WNSBPJCHNA-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 CCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES