Spectrum CCMSLIB00005464540 for CITICOLINE

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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
33818-15-4
InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
C14H26N4O11P2
488.10733091199995
O=P([O-])(OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O)OP(=O)(O)OCC[N+](C)(C)C
RZZPDXZPRHQOCG-OJAKKHQRSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
488.107
1
MSV000084496/peak/mzXML/GNPS00007_E5_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
1.7721935804445739
0.4711776895491727
489.115
[M+H]+
0.6152172800738265 ppm
-3.0091199994330964E-4 Da