Spectrum VF-NPL-QEHF025400 for Cystine

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
C6H12N2O4S2
240.023848864
O=C(O)C(N)CSSCC(N)C(=O)O
LEVWYRKDKASIDU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
[M+NH4]+
45HCD
NP_UC_2052_p1_D08_8.raw
18
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.929565912453764
0.4920957783769546
258.0576782226562
18.409222994457124 ppm
-0.00475064134383274 Da