Spectrum CCMSLIB00005464541 for CITICOLINE

Rating: (*)★(*)★(*)★(*)★( )☆

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
511.097
ESI
Commercial
Orbitrap
488.107
1
MSV000084496/peak/mzXML/GNPS00007_E5_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
2.905719093343294
0.7633245923829235
[M+Na]+
0.19744197284177709 ppm
-1.0091199999351375E-4 Da