Spectrum CCMSLIB00005720751 for N-ACETYL-D-GALACTOSAMINE

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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
84265
1811-31-0
InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1
C8H15NO6
221.08993719999998
OC(=NC1C(O)OC(CO)C(O)C1O)C
OVRNDRQMDRJTHS-CBQIKETKSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
221.09
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
2.512658529529802
0.979613309799034
220.082
[M-H]-
3.0043347479400526 ppm
-6.611999999961427E-4 Da