Spectrum CCMSLIB00000855599 for NCGC00381349-01_C11H13NO5_1H-Pyrrole-3-propanoic acid, 5-acetyl-4-(carboxymethyl)-

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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
n/a
n/a
InChI=1S/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17)
C11H13NO5
239.07937251599998
O=C(O)CC1=C(NC=C1CCC(=O)O)C(=O)C
PFTVGDRYNNORCU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
239.079
1
positive
G2_RG2_01_8039.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
2.7068172734229425
0.5206922803154581
222.076
[M-H2O+H]+
18.00052234381062 ppm
0.0039974840000240874 Da