Spectrum CCMSLIB00005720702 for BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE

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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
698999-85-8
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
[C21H29N7O17P3]+
744.0827287780907
O=P(O)(O)OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)COP(=O)(O)OP(=O)(O)OCC4OC([N+]=5C=CC=C(C5)C(=N)O)C(O)C4O
XJLXINKUBYWONI-NNYOXOHSSA-O

Mass Spectral Metadata

NameValue
ESI
negative
Commercial
qTof
743.075
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
1.8623717104124078
0.6117122630914219
742.068
[M-H]-
1357.6286514047551 ppm
-1.0074527780906237 Da