| SpectraBase Spectrum ID |
4X9N48AbOQS |
| Name |
Ac4PIM2 18:1_16:1_16:0_18:0(methyl) |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Tetraacylated phosphatidylinositol dimannoside |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1677.137757786 u |
| Formula |
C90H165O25P |
| InChI |
InChI=1S/C90H165O25P/c1-6-10-14-18-22-25-28-31-32-35-38-41-44-51-57-63-75(94)109-70(66-106-73(92)61-55-49-42-39-36-33-29-26-23-19-15-11-7-2)67-108-116(104,105)115-88-86(113-89-83(102)79(98)77(96)71(65-91)110-89)82(101)81(100)85(112-76(95)64-58-52-46-45-48-54-60-69(5)59-53-47-21-17-13-9-4)87(88)114-90-84(103)80(99)78(97)72(111-90)68-107-74(93)62-56-50-43-40-37-34-30-27-24-20-16-12-8-3/h25,28,33,36,69-72,77-91,96-103H,6-24,26-27,29-32,34-35,37-68H2,1-5H3,(H,104,105)/b28-25-,36-33- |
| InChIKey |
CVTOWUMYBLYGGD-CXJPPXRUSA-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 |
OCC1OC(OC2C(O)C(O)C%13C(OC3OC(C%12)C(O)C(O)C3O)C2OP(O)(=O)OCC%10C%11)C(O)C(O)C1O.CCCCCC\C=C/CCCCCCCCCC(=O)O%10.CCCCCCCC\C=C/CCCCCC(=O)O%11.CCCCCCCCCCCCCCCC(=O)O%12.CCCCCCCCC(C)CCCCCCCCC(=O)O%13 |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
