PubChemLite - 172985-41-0 (C27H20BrCl3N2O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Br)NC(=O)C(Cl)(Cl)Cl)C5=CC=CC=C5)C

InChI

InChI=1S/C27H20BrCl3N2O4/c1-26(2)12-17-18(13-36-26)20(14-6-4-3-5-7-14)32-24-19(17)21(33-25(35)27(29,30)31)23(37-24)22(34)15-8-10-16(28)11-9-15/h3-11H,12-13H2,1-2H3,(H,33,35)

InChIKey

OCBBQTJOVSMLMP-UHFFFAOYSA-N

Compound name

N-[4-(4-bromobenzoyl)-12,12-dimethyl-8-phenyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl]-2,2,2-trichloroacetamide

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]+	620.97448	231.9
[M+Na]+	642.95642	244.0
[M-H]-	618.95992	243.8
[M+NH4]+	638.00102	241.2
[M+K]+	658.93036	233.5
[M+H-H2O]+	602.96446	230.3
[M+HCOO]-	664.96540	230.8
[M+CH3COO]-	678.98105	240.6
[M+Na-2H]-	640.94187	233.4
[M]+	619.96665	257.5
[M]-	619.96775	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.97448

231.9

[M+Na]+

642.95642

244.0

[M-H]-

618.95992

243.8

[M+NH4]+

638.00102

241.2

[M+K]+

658.93036

233.5

[M+H-H2O]+

602.96446

230.3

[M+HCOO]-

664.96540

230.8

[M+CH3COO]-

678.98105

240.6

[M+Na-2H]-

640.94187

233.4

[M]+

619.96665

257.5

[M]-

619.96775

257.5

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

172985-41-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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