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

1
Patents

451.09708 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.10436 195.5
[M+Na]+ 474.08630 196.3
[M-H]- 450.08980 195.0
[M+NH4]+ 469.13090 199.7
[M+K]+ 490.06024 192.6
[M+H-H2O]+ 434.09434 188.1
[M+HCOO]- 496.09528 197.9
[M+CH3COO]- 510.11093 219.1
[M+Na-2H]- 472.07175 195.7
[M]+ 451.09653 197.7
[M]- 451.09763 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