Dataset

fast-atom bombardment mass spectrometry (FABMS)

Chemical Info

InChI	InChI=1S/C18H21N9O6/c1-7(2)31-16(28)10-13(22-25-19)11(17(29)32-8(3)4)15(24-27-21)12(14(10)23-26-20)18(30)33-9(5)6/h7-9H,1-6H3
SMILES	CC(OC(=O)c1c(N=[N+]=[N-])c(C(=O)OC(C)C)c(c(c1N=[N+]=[N-])C(=O)OC(C)C)N=[N+]=[N-])C
InChI Key	ROXLWZLNQXFRED-UHFFFAOYSA-N
Molecular Formula	C18H21N9O6
Exact Mass	459.416 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ROXLWZLNQXFRED-UHFFFAOYSA-N/CHMO0000563
License URL
Source	https://www.chemotion-repository.net/inchikey/ROXLWZLNQXFRED-UHFFFAOYSA-N/CHMO0000563
Version
Author	Lisa Schmidt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T06:49:03.197779
MetadataModified	2024-09-07T22:22:13.708649
MetadataPublished	2022-06-23

Field	Value
Measurement Technique	fast-atom bombardment mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
163407580	PubChem
The data in this table is sourced from UniChem at EBI.