Dataset

Pentamidine

This MassBank record with Accession MSBNK-Fiocruz-FIO00454 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-FIO00454
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:37:15.265127
MetadataModified 2024-01-11T16:37:15.449479
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL55 ChEMBL
PNT PDBe
C07420 KEGG Ligand
DB00738 DrugBank
PENTAMIDINE rxnorm
PENTAMIDINE DailyMed
PENTAM 300 clinicaltrials
PENTAMIDINE clinicaltrials
PENTAMIDINE ISETHIONATE clinicaltrials
PENTAMIDINE ISETIONATE clinicaltrials
PENTACARINAT clinicaltrials
OCZ103-OS clinicaltrials
NEBUPENT clinicaltrials
PENTAMIDINE ISETHIONATE rxnorm
HY-B0537 MedChemExpress
J5.512C Nikkaji
45440 BindingDB
PENTAM rxnorm
NEBUPENT rxnorm
DTXSID7023431 EPA CompTox Dashboard
2090 DrugCentral
ZINC000001530775 ZINC
4735 PubChem
MCULE-8512828218 Mcule
45081 ChEBI
PD010048 ProbesDrugs
pentamidine Atlas
673LC5J4LQ FDA SRS
PA450850 PharmGKB
100-33-4 ACToR
SCHEMBL3329 SureChEMBL
LSM-4540 LINCS
14802371 PubChem: Thomson Pharma
2216 Brenda
CB4476092 ChemicalBook
pentamidine DailyMed
HMDB0014876 Human Metabolome Database
77153 Brenda
40234 Brenda
1012733 eMolecules
The data in this table is sourced from UniChem at EBI.