Spectrum MoNA036075 for FLAVIN 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
VWWQXMAJTJZDQX-UYBVJOGSSA-N
C27H33N9O15P2
785.157134616
O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC=6C(=NC=NC65)N)C(O)C4O)C)C
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C27H33N9O15P2
positive
40 eV
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
2.254078276937252
0.6069838517871242
786.1644107
[M+H]+
0.8826601542898448 ppm
-6.939160000456468E-4 Da