CID 131752747

4-mercaptobutyl glucosinolate

Structural Information

Molecular Formula
C11H21NO9S3
SMILES
C(CCS)C/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C11H21NO9S3/c13-5-6-8(14)9(15)10(16)11(20-6)23-7(3-1-2-4-22)12-21-24(17,18)19/h6,8-11,13-16,22H,1-5H2,(H,17,18,19)/b12-7+
InChIKey
KQCBSBJKABPMAT-KPKJPENVSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-sulfanyl-N-sulfooxypentanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

407.03784 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04512 181.2
[M+Na]+ 430.02706 181.7
[M-H]- 406.03056 176.3
[M+NH4]+ 425.07166 186.8
[M+K]+ 446.00100 176.3
[M+H-H2O]+ 390.03510 174.7
[M+HCOO]- 452.03604 177.9
[M+CH3COO]- 466.05169 210.3
[M+Na-2H]- 428.01251 181.4
[M]+ 407.03729 182.3
[M]- 407.03839 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe