Spectrum CCMSLIB00004751347 for Isomuronic acid

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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
C21H34O5
366.24062418799997
O=C(O)C1=C(C(=O)OC1CCCCCCCCCCCCCC(=O)C)C
InChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1
KYSXDEQQOVVLIN-GOSISDBHSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
366.241
1
NEG_160_Isomuronic_acid.mzXML
MS2
LDB_NEGATIVE
Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
negative
2.245578326405554
0.24758815782925042
365.231
[M-H]-
6.429322812096809 ppm
-0.0023481879999849298 Da