Spectrum CCMSLIB00005464587 for S-ADENOSYLMETHIONINE

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
17176-17-9
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
C15H22N6O5S
398.13723880399994
O=C([O-])C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O
MEFKEPWMEQBLKI-AIRLBKTGSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
398.137
1
MSV000084496/peak/mzXML/GNPS00007_C7_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
2.413197295135662
0.6587025218164607
399.145
[M+H]+
0.5231281863821131 ppm
-2.0880399995348853E-4 Da