Spectrum MoNA023954 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
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
WVIMUEUQJFPNDK-PEBGCTIMSA-N
C11H20N4O11P2
446.06038072
O=P(O)(OCCN)OP(=O)(O)OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O

Mass Spectral Metadata

NameValue
MS2
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
HCD (NCE 40%)
C11H20N4O11P2
446.0
446.06038
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
2.191432068983728
0.5175665908744478
445.05308
[M-H]-
0.05554393646478953 ppm
-2.4719999998978892E-5 Da