Dataset

Pentamidine

This MassBank record with Accession MSBNK-Fiocruz-FIO00451 contains the MS2 mass spectrum of Pentamidine with the InChIkey XDRYMKDFEDOLFX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
SMILES NC(=N)c(c1)ccc(OCCCCCOc(c2)ccc(C(N)=N)c2)c1
InChI Key XDRYMKDFEDOLFX-UHFFFAOYSA-N
Molecular Formula C19H24N4O2
Exact Mass 340.190 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00451
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:38:24.087236
MetadataModified 2024-01-11T16:38:24.261515
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
4735 PubChem
PD010048 ProbesDrugs
pentamidine Atlas
PA450850 PharmGKB
LSM-4540 LINCS
100-33-4 ACToR
SCHEMBL3329 SureChEMBL
673LC5J4LQ FDA SRS
CB4476092 ChemicalBook
pentamidine DailyMed
HMDB0014876 Human Metabolome Database
77153 Brenda
40234 Brenda
14802371 PubChem: Thomson Pharma
2216 Brenda
CHEMBL55 ChEMBL
PNT PDBe
C07420 KEGG Ligand
DB00738 DrugBank
1012733 eMolecules
PENTAMIDINE DailyMed
ZINC000001530775 ZINC
PENTAMIDINE ISETHIONATE rxnorm
PENTAMIDINE rxnorm
PENTAM rxnorm
PENTAM 300 clinicaltrials
PENTAMIDINE clinicaltrials
PENTAMIDINE ISETHIONATE clinicaltrials
PENTAMIDINE ISETIONATE clinicaltrials
PENTACARINAT clinicaltrials
OCZ103-OS clinicaltrials
NEBUPENT clinicaltrials
HY-B0537 MedChemExpress
DTXSID7023431 EPA CompTox Dashboard
2090 DrugCentral
NEBUPENT rxnorm
MCULE-8512828218 Mcule
45081 ChEBI
45440 BindingDB
J5.512C Nikkaji
MolPort-001-792-506 MolPort
The data in this table is sourced from UniChem at EBI.