Dataset

Spirostane + 2O, -2H, O-Hex-dHex-dHex

This MassBank record with Accession MSBNK-RIKEN-PR308981 contains the MS2 mass spectrum of Spirostane + 2O, -2H, O-Hex-dHex-dHex with the InChIkey MWTJVBOEJQIILT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H72O18/c1-17-9-12-45(63-39(17)55)18(2)29-26(62-45)14-25-23-8-7-21-13-22(10-11-43(21,5)24(23)15-28(47)44(25,29)6)58-42-38(61-41-35(53)33(51)31(49)20(4)57-41)36(54)37(27(16-46)59-42)60-40-34(52)32(50)30(48)19(3)56-40/h7,17-20,22-42,46-55H,8-16H2,1-6H3
SMILES OCC9OC(OC6CC5=CCC4C(CC(O)C3(C)(C4(CC2OC1(OC(O)C(C)CC1)C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O))
InChI Key MWTJVBOEJQIILT-UHFFFAOYSA-N
Molecular Formula C45H72O18
Exact Mass 901.053 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308981
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MetadataCreated 2024-01-11T19:30:47.738132
MetadataModified 2025-02-09T18:33:36.624509
MetadataPublished 2019-03-28
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