Spectrum MoNA024302 for BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE

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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
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C21H27N7O14P2
663.0
663.1091200000001
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
2.535121758427013
0.6416009588335823
662.1018200000001
[M-H]-
1521.3706195379602 ppm
-1.007302256090611 Da