CID 131752368

3-phenylpropyl glucosinolate

Structural Information

Molecular Formula
C16H23NO9S2
SMILES
C1=CC=C(C=C1)CCC/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+
InChIKey
AAVHHGNQWFTUKS-SFQUDFHCSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-phenyl-N-sulfooxybutanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

437.08142 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08870 193.1
[M+Na]+ 460.07064 197.4
[M+NH4]+ 455.11524 195.1
[M+K]+ 476.04458 193.8
[M-H]- 436.07414 192.0
[M+Na-2H]- 458.05609 192.4
[M]+ 437.08087 193.6
[M]- 437.08197 193.6
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.