CID 49770987

Chembl3915260

Structural Information

Molecular Formula
C21H20BrNO5
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)Br)O)O
InChI
InChI=1S/C21H20BrNO5/c1-23-7-6-13(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-2-4-12(22)5-3-11/h2-5,8-9,13,17,24-25,27H,6-7,10H2,1H3/t13-,17+/m0/s1
InChIKey
SASCFBGSAVCXNS-SUMWQHHRSA-N
Compound name
2-(4-bromophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

445.0525 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05978 199.2
[M+Na]+ 468.04172 209.2
[M-H]- 444.04522 207.9
[M+NH4]+ 463.08632 208.8
[M+K]+ 484.01566 197.9
[M+H-H2O]+ 428.04976 196.1
[M+HCOO]- 490.05070 209.5
[M+CH3COO]- 504.06635 209.1
[M+Na-2H]- 466.02717 200.1
[M]+ 445.05195 216.2
[M]- 445.05305 216.2
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

No patent data available for this compound.