CID 131752359

6-(methylsulfonyl)hexyl glucosinolate

Structural Information

Molecular Formula
C14H27NO11S3
SMILES
CS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+
InChIKey
ILRMEXURGOFHMQ-XNTDXEJSSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-methylsulfonyl-N-sulfooxyheptanimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

481.07462 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.08190 197.6
[M+Na]+ 504.06384 196.1
[M-H]- 480.06734 191.8
[M+NH4]+ 499.10844 199.7
[M+K]+ 520.03778 191.2
[M+H-H2O]+ 464.07188 190.8
[M+HCOO]- 526.07282 192.9
[M+CH3COO]- 540.08847 222.6
[M+Na-2H]- 502.04929 199.9
[M]+ 481.07407 200.4
[M]- 481.07517 200.4
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

patents stripe