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

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR308981

Dataset description:

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.

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

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

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Additional Information

Field	Value
Data last updated	January 11, 2024
Metadata last updated	January 11, 2024
Created	January 11, 2024
Format	HTML
License	Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Id	3739d0e5-bebf-4d67-bf0b-13c030157a5c
Package id	msbnk-riken-pr308981
Resource type	HTML
State	active