172985-28-3 (C23H19BrN2O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Br)N)C5=CC=CO5)C

InChI

InChI=1S/C23H19BrN2O4/c1-23(2)10-14-15(11-29-23)19(16-4-3-9-28-16)26-22-17(14)18(25)21(30-22)20(27)12-5-7-13(24)8-6-12/h3-9H,10-11,25H2,1-2H3

InChIKey

ABNYKYWHGOCPBS-UHFFFAOYSA-N

Compound name

[3-amino-8-(furan-2-yl)-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl]-(4-bromophenyl)methanone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	467.060106	208.3
[M+Na]+	489.042048	220.7
[M-H]-	465.045554	223.2
[M+NH4]+	484.086653	222.1
[M+K]+	505.015988	212.6
[M+H-H2O]+	449.050090	207.6
[M+HCOO]-	511.051031	223.9
[M+CH3COO]-	525.066681	220.5
[M+Na-2H]-	487.027496	209.5
[M]+	466.05228142	231.4
[M]-	466.05337858	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.060106

208.3

[M+Na]+

489.042048

220.7

[M-H]-

465.045554

223.2

[M+NH4]+

484.086653

222.1

[M+K]+

505.015988

212.6

[M+H-H2O]+

449.050090

207.6

[M+HCOO]-

511.051031

223.9

[M+CH3COO]-

525.066681

220.5

[M+Na-2H]-

487.027496

209.5

[M]+

466.05228142

231.4

[M]-

466.05337858

231.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

172985-28-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe