CID 5485217

Neoglucobrassicin

Structural Information

Molecular Formula
C17H22N2O10S2
SMILES
CON1C=C(C2=CC=CC=C21)C/C(=N\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/b18-13+/t12-,14-,15+,16-,17+/m1/s1
InChIKey
PKKMITFKYRCCOL-RTLJINITSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1-methoxyindol-3-yl)-N-sulfooxyethanimidothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

607
Patents

478.0716 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.07888 198.8
[M+Na]+ 501.06082 202.9
[M-H]- 477.06432 199.7
[M+NH4]+ 496.10542 204.0
[M+K]+ 517.03476 200.6
[M+H-H2O]+ 461.06886 193.4
[M+HCOO]- 523.06980 202.2
[M+CH3COO]- 537.08545 224.7
[M+Na-2H]- 499.04627 200.9
[M]+ 478.07105 205.5
[M]- 478.07215 205.5
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