CID 3012582

Schembl1626638

Structural Information

Molecular Formula
C13H11Cl3INO4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2I)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C13H11Cl3INO4/c14-5-1-4-7(2-6(5)15)18(12(16)9(4)17)13-11(21)10(20)8(3-19)22-13/h1-2,8,10-11,13,19-21H,3H2/t8-,10-,11-,13-/m1/s1
InChIKey
OZNVNUAXZMUVAK-UORFTKCHSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichloro-3-iodoindol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

476.87985 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.88713 179.7
[M+Na]+ 499.86907 185.6
[M-H]- 475.87257 176.3
[M+NH4]+ 494.91367 190.2
[M+K]+ 515.84301 185.0
[M+H-H2O]+ 459.87711 173.2
[M+HCOO]- 521.87805 179.1
[M+CH3COO]- 535.89370 186.3
[M+Na-2H]- 497.85452 166.4
[M]+ 476.87930 182.4
[M]- 476.88040 182.4
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

patents stripe