CID 131752363

4-phenylbutyl glucosinolate

Structural Information

Molecular Formula
C17H25NO9S2
SMILES
C1=CC=C(C=C1)CCCC/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+
InChIKey
PJZFULXMEGMUDK-QGOAFFKASA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-phenyl-N-sulfooxypentanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

451.09708 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.104356 195.5
[M+Na]+ 474.086298 196.3
[M-H]- 450.089804 195.0
[M+NH4]+ 469.130903 199.7
[M+K]+ 490.060238 192.6
[M+H-H2O]+ 434.094340 188.1
[M+HCOO]- 496.095281 197.9
[M+CH3COO]- 510.110931 219.1
[M+Na-2H]- 472.071746 195.7
[M]+ 451.09653142 197.7
[M]- 451.09762858 197.7
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