CID 157009783

4-methylsulfonyl-3-butenyl glucosinolate

Structural Information

Molecular Formula
C12H21NO11S3
SMILES
CS(=O)(=O)/C=C/CC/C(=N\OS(=O)(=O)O)/SC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H21NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,20,21,22)/b5-3+,13-8+/t7-,9-,10+,11-,12?/m1/s1
InChIKey
ONOWOZMQDNLNKF-RRCWQWNXSA-N
Compound name
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulfonyl-N-sulfooxypent-4-enimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.02768 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.03496 190.6
[M+Na]+ 474.01690 190.4
[M-H]- 450.02040 185.3
[M+NH4]+ 469.06150 193.9
[M+K]+ 489.99084 185.1
[M+H-H2O]+ 434.02494 184.2
[M+HCOO]- 496.02588 186.6
[M+CH3COO]- 510.04153 216.0
[M+Na-2H]- 472.00235 193.3
[M]+ 451.02713 192.0
[M]- 451.02823 192.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.