Spectrum CCMSLIB00005720498 for D-GLUCOSAMINE 6-SULFATE

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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
91674-26-9
72361
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
C6H13NO8S
259.036187376
O=S(=O)(O)OCC1OC(O)C(N)C(O)C1O
MTDHILKWIRSIHB-QZABAPFNSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
qTof
259.036
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.8900960028349094
0.8195690663675097
260.044
[M+H]+
0.605189890957706 ppm
-1.573760000042057E-4 Da