CID 5272618

Chembl475299

Structural Information

Molecular Formula
C15H15Cl2NO5
SMILES
COC1=C(C2=CC(=C(C=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)Cl)C=O
InChI
InChI=1S/C15H15Cl2NO5/c1-22-15-8(5-19)7-2-9(16)10(17)3-11(7)18(15)14-4-12(21)13(6-20)23-14/h2-3,5,12-14,20-21H,4,6H2,1H3/t12-,13+,14+/m0/s1
InChIKey
OJIJWBMRFFMJHQ-BFHYXJOUSA-N
Compound name
5,6-dichloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methoxyindole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

359.0327 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03998 178.1
[M+Na]+ 382.02192 190.4
[M-H]- 358.02542 183.5
[M+NH4]+ 377.06652 193.8
[M+K]+ 397.99586 185.1
[M+H-H2O]+ 342.02996 173.9
[M+HCOO]- 404.03090 187.9
[M+CH3COO]- 418.04655 207.2
[M+Na-2H]- 380.00737 176.5
[M]+ 359.03215 186.2
[M]- 359.03325 186.2
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