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EP_M637

URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag_Additional_Specs-ET220603

Dataset description:

This MassBank record with Accession MSBNK-Eawag_Additional_Specs-ET220603 contains the MS2 mass spectrum of EP_M637 with the InChIkey CQVYQYUSHAXATN-DWBNTRNDSA-N.

Source: EP_M637

Chemical Info

molecular Image

InChI	InChI=1S/C27H30ClFN6O7S/c28-19-4-2-1-3-18(19)24(39)27(13-35-15-31-14-33-35,16-5-7-17(29)8-6-16)43-12-21(25(40)32-11-23(37)38)34-22(36)10-9-20(30)26(41)42/h1-8,14-15,20-21,24,39H,9-13,30H2,(H,32,40)(H,34,36)(H,37,38)(H,41,42)/t20-,21-,24+,27+/m0/s1
SMILES	[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(=O)N([H])CC(O)=O)C(O)=O
InChI Key	CQVYQYUSHAXATN-DWBNTRNDSA-N
Molecular Formula	C27H30ClFN6O7S
Exact Mass	636.157 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	24875f9a-431c-4b7b-aa61-1bf55e6e16ac
Package id	msbnk-eawag_additional_specs-et220603
Resource type	HTML
State	active