CID 122443488

Selvigaltin

Structural Information

Molecular Formula
C19H16BrF3N4O4S
SMILES
C1=C(C=C(C(=C1F)F)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)SC4=CC(=CN=C4)Br)CO)O
InChI
InChI=1S/C19H16BrF3N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7H2/t14-,16+,17+,18-,19-/m1/s1
InChIKey
FNCLKJPMEFPXOR-QFACEVIFSA-N
Compound name
(2R,3R,4S,5R,6R)-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

31
Patents

532.00275 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.01003 205.4
[M+Na]+ 554.99197 217.8
[M-H]- 530.99547 210.1
[M+NH4]+ 550.03657 209.8
[M+K]+ 570.96591 203.6
[M+H-H2O]+ 515.00001 201.0
[M+HCOO]- 577.00095 208.3
[M+CH3COO]- 591.01660 213.5
[M+Na-2H]- 552.97742 200.7
[M]+ 532.00220 222.3
[M]- 532.00330 222.3
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.