Spectrum PM010010 for (2R)-2-Hydroxy-3-butenyl glucosinolate

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
389.05
C11H19NO10S2
389.045037808
O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC(O)C=C
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6+,8+,9-,10+,11-/m0/s1
MYHSVHWQEVDFQT-INZKYMGHSA-N

Mass Spectral Metadata

NameValue
PM010010
Rochfort SJ, Trenerry VC, Imsic M, Panozzo J, & Jones R
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COONH4
QIT
LTQ
35
ESI
negative
Brassica oleracea L. var. italica
[M-H]-
MS2
2.0794415416798357
1.0
388
[M-H]-
97.32424742275126 ppm
-0.037761808000027486 Da