Spectrum CCMSLIB00005464524 for CDP-ETHANOLAMINE

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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
3036-18-8 FREE BASE
InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
C11H20N4O11P2
446.06038072
O=P(O)(OCCN)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O
WVIMUEUQJFPNDK-PEBGCTIMSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
446.06
1
MSV000084496/peak/mzXML/GNPS00007_D10_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.9472077136817867
0.5670398862111454
447.068
[M+H]+
0.7844891605495345 ppm
-3.507200000285593E-4 Da