Spectrum DNAAdduct001177 for 1,N2-4-Oxo-2-hexenal-deoxyguanosine

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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
C16H19N5O5
361.138618708
O=C1C=2N=CN(C2N=C3NC=C(N13)CC(=O)CC)C4OC(CO)C(O)C4
InChI=1S/C16H19N5O5/c1-2-9(23)3-8-5-17-16-19-14-13(15(25)21(8)16)18-7-20(14)12-4-10(24)11(6-22)26-12/h5,7,10-12,22,24H,2-4,6H2,1H3,(H,17,19)/t10-,11+,12+/m0/s1
XHBWEIIKEUBSOG-QJPTWQEYSA-N

Mass Spectral Metadata

NameValue
ESI-ITFT
LTQ Orbitrap Fusion Tribrid, Thermo Scientfic
hcd
70
C16H19N5O5
2
20231130_DNA-Adduct_CombinedDB.msp
1.7595857412037805
0.8461818742845418
positive
362.145898825
[M+H]+
1.904986366669315 ppm
-6.898830000068301E-4 Da