Spectrum FiehnHILIC001413 for Omeprazole

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
SUBDBMMJDZJVOS-UHFFFAOYSA-N
C17H19N3O3S
345.114712468
O=S(C1=NC=2C=CC(OC)=CC2N1)CC3=NC=C(C(OC)=C3C)C
InChI=1S/C17H19N3O3S/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,(H,19,20)

Mass Spectral Metadata

NameValue
M + 0
159
negative
HCD (NCE 20-30-40%)
1.34595
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.7591063962781163
0.3054868867379301
344.1069
[M-H]-
1.5590155268815071 ppm
-5.364680000070621E-4 Da