CID 55827

Ethyl 6-bromo-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate

Structural Information

Molecular Formula
C22H23BrN2O4
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C3=CC=CC=C3)CN4CCOCC4
InChI
InChI=1S/C22H23BrN2O4/c1-2-29-22(27)21-16-12-20(26)17(23)13-18(16)25(15-6-4-3-5-7-15)19(21)14-24-8-10-28-11-9-24/h3-7,12-13,26H,2,8-11,14H2,1H3
InChIKey
QCILYEVZKRWOPC-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-hydroxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0841 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09138 203.5
[M+Na]+ 481.07332 212.6
[M-H]- 457.07682 213.0
[M+NH4]+ 476.11792 214.0
[M+K]+ 497.04726 201.9
[M+H-H2O]+ 441.08136 200.5
[M+HCOO]- 503.08230 216.6
[M+CH3COO]- 517.09795 213.6
[M+Na-2H]- 479.05877 203.8
[M]+ 458.08355 223.6
[M]- 458.08465 223.6
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.