Spectrum MoNA001699 for NAD

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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/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
BAWFJGJZGIEFAR-NNYOXOHSSA-O
[C21H28N7O14P2]+
664.1163982560907
O=P(O)(OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent QTOF 6550
20
C21H27N7O14P2
663.10912
663.10912
qtof_library_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
2.7511193973712267
0.9343441711093154
664.117416381836
[M+H]+
1516.225669461658 ppm
-1.0069518742546961 Da