CID 55823

88461-86-3

Structural Information

Molecular Formula
C25H27BrN2O5
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)C)CN4CCOCC4
InChI
InChI=1S/C25H27BrN2O5/c1-4-32-25(30)24-19-13-23(33-17(3)29)20(26)14-21(19)28(18-7-5-16(2)6-8-18)22(24)15-27-9-11-31-12-10-27/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKey
TUILMKTUJSJGIT-UHFFFAOYSA-N
Compound name
ethyl 5-acetyloxy-6-bromo-1-(4-methylphenyl)-2-(morpholin-4-ylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.11035 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.11763 217.6
[M+Na]+ 537.09957 226.3
[M-H]- 513.10307 228.3
[M+NH4]+ 532.14417 226.6
[M+K]+ 553.07351 216.6
[M+H-H2O]+ 497.10761 214.1
[M+HCOO]- 559.10855 230.4
[M+CH3COO]- 573.12420 237.4
[M+Na-2H]- 535.08502 215.4
[M]+ 514.10980 240.6
[M]- 514.11090 240.6
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.