Spectrum KNA00602 for NAD+

Rating: (*)★(*)★(*)★(*)☆( )☆

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
Natural Product
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
KNA00602
2016.01.19 (Created 2009.11.19, modified 2011.08.03)
Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
CC BY-SA
664.11695
LTQ Orbitrap XL, Thermo Scientfic
LC-ESI-ITFT
MS2
35eV
ESI
TOSOH TSKgel ODS-100V 5um Part no. 21456
0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
0.5 ml/min
8.870880 min
0.1%formate-water / 0.1%formate-acetonitrile
negative
2.334839294846566
0.6287313812435774
620.02