Spectrum MoNA035041 for COENZYME A

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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
767.115208962
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
C21H36N7O16P3S
O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCS)N2C=NC=3C(=NC=NC32)N
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C21H36N7O16P3S
negative
10 eV
Sonnenburg Lab MS2 Library C18 negative method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
3.6543016215419843
0.9294159921862944
766.107933
[M-H]-
4.9601435052788575E-5 ppm
3.80000528821256E-8 Da