CID 131752125

1,4-dimethoxyglucobrassicin

Structural Information

Molecular Formula
C18H24N2O11S2
SMILES
COC1=CC=CC2=C1C(=CN2OC)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+
InChIKey
OTCXWQPXFQXGTP-CPNJWEJPSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

508.08215 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.08943 210.9
[M+Na]+ 531.07137 215.4
[M+NH4]+ 526.11597 211.6
[M+K]+ 547.04531 214.6
[M-H]- 507.07487 208.9
[M+Na-2H]- 529.05682 208.4
[M]+ 508.08160 211.1
[M]- 508.08270 211.1
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

No patent data available for this compound.