For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
Cer 16:0;2O/21:3;(3OH)(FA 15:1)
SpectraBase Compound ID 3ZMVC9TAY4b
InChI InChI=1S/C52H95NO5/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-48(58-52(57)45-42-39-36-33-30-23-20-17-14-11-8-5-2)46-51(56)53-49(47-54)50(55)44-41-38-35-32-28-21-18-15-12-9-6-3/h17,20,22,24-27,29,48-50,54-55H,4-16,18-19,21,23,28,30-47H2,1-3H3,(H,53,56)/b20-17-,24-22+,26-25+,29-27+
InChIKey SIUFIJOWUCBWDJ-ZTAGBMHRNA-N
Mol Weight 814.3 g/mol
Molecular Formula C52H95NO5
Exact Mass 813.721025 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 2tDRUD7Vbds
Name Cer 16:0;2O/21:3;(3OH)(FA 15:1)
Classification Sphingolipids [SP]
Comments Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 813.721025158 u
Formula C52H95NO5
InChI InChI=1S/C52H95NO5/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-48(58-52(57)45-42-39-36-33-30-23-20-17-14-11-8-5-2)46-51(56)53-49(47-54)50(55)44-41-38-35-32-28-21-18-15-12-9-6-3/h17,20,22,24-27,29,48-50,54-55H,4-16,18-19,21,23,28,30-47H2,1-3H3,(H,53,56)/b20-17-,24-22+,26-25+,29-27+
InChIKey SIUFIJOWUCBWDJ-ZTAGBMHRNA-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 CCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C\C=C\C=C\CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES