CID 55825

88461-87-4

Structural Information

Molecular Formula
C25H27BrN2O6
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)OC)CN4CCOCC4
InChI
InChI=1S/C25H27BrN2O6/c1-4-33-25(30)24-19-13-23(34-16(2)29)20(26)14-21(19)28(17-5-7-18(31-3)8-6-17)22(24)15-27-9-11-32-12-10-27/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKey
LPQVXTZOUHJCLN-UHFFFAOYSA-N
Compound name
ethyl 5-acetyloxy-6-bromo-1-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1052 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.11248 219.2
[M+Na]+ 553.09442 227.5
[M-H]- 529.09792 229.9
[M+NH4]+ 548.13902 227.4
[M+K]+ 569.06836 218.6
[M+H-H2O]+ 513.10246 215.5
[M+HCOO]- 575.10340 232.1
[M+CH3COO]- 589.11905 239.5
[M+Na-2H]- 551.07987 217.3
[M]+ 530.10465 243.4
[M]- 530.10575 243.4
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.