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Lithocholyltaurine

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N105813_A098

Dataset description:

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N105813_A098 contains the MS2 mass spectrum of Lithocholyltaurine with the InChIkey QBYUNVOYXHFVKC-GBURMNQMSA-N.

Source: Lithocholyltaurine

Chemical Info

molecular Image

InChI	InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
SMILES	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O
InChI Key	QBYUNVOYXHFVKC-GBURMNQMSA-N
Molecular Formula	C26H45NO5S
Exact Mass	483.302 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 4.0 International (CC BY 4.0)
Id	3c2a742d-698e-42a1-998e-5c3cd27afc46
Package id	msbnk-antwerp_univ-metox_n105813_a098
Resource type	HTML
State	active