CID 2733911

5609-91-6

Structural Information

Molecular Formula
C16H18BrClN2O6
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=CNC3=CC(=C(C=C32)Br)Cl)CO)O)O
InChI
InChI=1S/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)12(5-21)26-16(13)25-11-4-19-10-3-9(18)8(17)2-7(10)11/h2-4,12-16,19,21,23-24H,5H2,1H3,(H,20,22)/t12-,13-,14-,15-,16-/m1/s1
InChIKey
GJFJDKFSKAEJGX-OXGONZEZSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

448.0037 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.01098 197.2
[M+Na]+ 470.99292 198.1
[M+NH4]+ 466.03752 198.3
[M+K]+ 486.96686 201.5
[M-H]- 446.99642 197.1
[M+Na-2H]- 468.97837 194.2
[M]+ 448.00315 196.0
[M]- 448.00425 196.0
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