Spectrum KNA00231 for S-Adenosyl-L-homocysteine

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/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
ZJUKTBDSGOFHSH-WFMPWKQPSA-N
C14H20N6O5S
384.12158873999994
O=C(O)C(N)CCSCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O

Mass Spectral Metadata

NameValue
CC BY-SA
KNA00231
2016.01.19 (Created 2009.11.17, modified 2011.08.03)
Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
384.12159
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
5.501077 min
0.1%formate-water / 0.1%formate-acetonitrile
positive
1.2153795228129212
0.46053547574508674
385.13
[M+H]+
1.1457429960251702 ppm
4.4126000005917376E-4 Da