Spectrum CCMSLIB00000078459 for Esomeprazole sodium (Nexium)

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
161796-78-7, 119141-88-7 (free base)
C17H18N3NaO3S
367.09665671600004
O=S(C1=NC=2C=C(OC)C=CC2N1[Na])CC3=NC=C(C(OC)=C3C)C
InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1
RYXPMWYHEBGTRV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
367.097
1
Plate7_21_40_GD3_01_15768.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.088740828140494
0.8491182593384469
368.104
[M+H]+
1.702551453002817 ppm
-6.267160000561489E-4 Da