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

*Links on SpectraBase are not permalinks.
CL 16:0_16:2_18:0_18:0
SpectraBase Compound ID HyBnENNEji
InChI InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h15,19,27,31,71-73,78H,5-14,16-18,20-26,28-30,32-70H2,1-4H3,(H,83,84)(H,85,86)/b19-15-,31-27-
InChIKey IKDXVIWNQJDBPE-GJKOTYPGNA-N
Mol Weight 1405.9 g/mol
Molecular Formula C77H146O17P2
Exact Mass 1405.003527 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 GZcuVCh3KM6
Name CL 16:0_16:2_18:0_18:0
Classification Glycerophospholipids [GP]
Comments Cardiolipin
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1405.003527220 u
Formula C77H146O17P2
InChI InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h15,19,27,31,71-73,78H,5-14,16-18,20-26,28-30,32-70H2,1-4H3,(H,83,84)(H,85,86)/b19-15-,31-27-
InChIKey IKDXVIWNQJDBPE-GJKOTYPGNA-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 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)COP(O)(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES