PubChemLite - Rac-(1r,2s,10r,11r,12s)-n-(4-bromo-3-chlorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3,5,7-triene-5-carboxamide (C27H24BrClN2O)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C4=C(C=CC(=C4)C(=O)NC5=CC(=C(C=C5)Br)Cl)N[C@@H]3C6=CC=CC=C6

InChI

InChI=1S/C27H24BrClN2O/c28-21-10-9-19(14-22(21)29)30-27(32)18-8-11-23-20(13-18)24-16-6-7-17(12-16)25(24)26(31-23)15-4-2-1-3-5-15/h1-5,8-11,13-14,16-17,24-26,31H,6-7,12H2,(H,30,32)/t16-,17+,24-,25-,26+/m0/s1

InChIKey

ATDDIFMQEFRRIZ-SYSLGRJRSA-N

Compound name

(1S,2R,10S,11S,12R)-N-(4-bromo-3-chlorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

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]+	507.08333	220.7
[M+Na]+	529.06527	229.5
[M-H]-	505.06877	230.5
[M+NH4]+	524.10987	236.4
[M+K]+	545.03921	214.4
[M+H-H2O]+	489.07331	219.2
[M+HCOO]-	551.07425	227.6
[M+CH3COO]-	565.08990	229.2
[M+Na-2H]-	527.05072	218.0
[M]+	506.07550	236.6
[M]-	506.07660	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.08333

220.7

[M+Na]+

529.06527

229.5

[M-H]-

505.06877

230.5

[M+NH4]+

524.10987

236.4

[M+K]+

545.03921

214.4

[M+H-H2O]+

489.07331

219.2

[M+HCOO]-

551.07425

227.6

[M+CH3COO]-

565.08990

229.2

[M+Na-2H]-

527.05072

218.0

[M]+

506.07550

236.6

[M]-

506.07660

236.6

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

Rac-(1r,2s,10r,11r,12s)-n-(4-bromo-3-chlorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3,5,7-triene-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe