Spectrum PR100122 for Citifar

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
C14H26N4O11P2
488.10733091199995
O=P([O-])(OCC1OC(N2C=CC(=N)N=C2O)C(O)C1O)OP(=O)(O)OCC[N+](C)(C)C
Nucleotide-(amino alcohol)
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
RZZPDXZPRHQOCG-OJAKKHQRSA-N

Mass Spectral Metadata

NameValue
PR100122
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
488.10733
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
30 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
positive
0.8149701120183037
0.5878766695407649
489.11513
[M+H]+
0.3494310223657722 ppm
-1.7091199993046757E-4 Da