CID 65181

X-gal

Structural Information

Molecular Formula
C14H15BrClNO6
SMILES
C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br
InChI
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14-/m1/s1
InChIKey
OPIFSICVWOWJMJ-AEOCFKNESA-N
Compound name
(2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

463
References

58644
Patents

406.97714 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.98442 180.9
[M+Na]+ 429.96636 192.8
[M-H]- 405.96986 185.0
[M+NH4]+ 425.01096 194.0
[M+K]+ 445.94030 180.1
[M+H-H2O]+ 389.97440 181.4
[M+HCOO]- 451.97534 187.6
[M+CH3COO]- 465.99099 206.1
[M+Na-2H]- 427.95181 181.9
[M]+ 406.97659 200.6
[M]- 406.97769 200.6
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.