Spectrum MoNA038802 for NADH

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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
BOPGDPNILDQYTO-NNYOXOHSSA-N
C21H29N7O14P2
665.124771868
O=P(O)(OCC1OC(N2C=CCC(=C2)C(=N)O)C(O)C1O)OP(=O)(O)OCC3OC(N4C=NC=5C(=NC=NC54)N)C(O)C3O
InChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

Mass Spectral Metadata

NameValue
-6.939680000641602E-4 Da
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C21H29N7O14P2
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
2.9483190202541754
0.7116155314654748
666.1320479
[M+H]+
1.0417874387697061 ppm