Spectrum CCMSLIB00004751360 for Rangiformic 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
C21H38O6
386.266838936
O=C(O)CC(C(=O)O)C(C(=O)OC)CCCCCCCCCCCCCC
InChI=1S/C21H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21(26)27-2)18(20(24)25)16-19(22)23/h17-18H,3-16H2,1-2H3,(H,22,23)(H,24,25)/t17-,18-/m0/s1
LGCPAGYPUFWEBQ-ROUUACIJSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
386.267
1
NEG_174_Rangiformic_acid.mzXML
MS2
LDB_NEGATIVE
Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
negative
2.4093861918664703
0.294044423361677
385.249
[M-H]-
27.418464421673402 ppm
-0.010562935999985257 Da