Spectrum MoNA037626 for NIFEDIPINE

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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
HYIMSNHJOBLJNT-UHFFFAOYSA-N
C17H18N2O6
346.11648629599995
O=C(OC)C1=C(NC(=C(C(=O)OC)C1C=2C=CC=CC2N(=O)=O)C)C
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C17H18N2O6
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
3.286159160791345
0.8488732957890659
347.1237623
[M+H]+
1.99927540350521 ppm
-6.939959999385792E-4 Da