PubChemLite - Rac-(1r,2s,10r,11r,12s)-n-(4-fluorophenyl)-10-phenyl-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3,5,7-triene-5-carboxamide (C27H25FN2O)

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)F)N[C@@H]3C6=CC=CC=C6

InChI

InChI=1S/C27H25FN2O/c28-20-9-11-21(12-10-20)29-27(31)19-8-13-23-22(15-19)24-17-6-7-18(14-17)25(24)26(30-23)16-4-2-1-3-5-16/h1-5,8-13,15,17-18,24-26,30H,6-7,14H2,(H,29,31)/t17-,18+,24-,25-,26+/m0/s1

InChIKey

JWMCNGZAHWTGLW-HORIQJFKSA-N

Compound name

(1S,2R,10S,11S,12R)-N-(4-fluorophenyl)-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]+	413.20238	196.1
[M+Na]+	435.18432	201.1
[M-H]-	411.18782	202.6
[M+NH4]+	430.22892	210.6
[M+K]+	451.15826	192.1
[M+H-H2O]+	395.19236	186.3
[M+HCOO]-	457.19330	208.4
[M+CH3COO]-	471.20895	203.5
[M+Na-2H]-	433.16977	194.0
[M]+	412.19455	190.2
[M]-	412.19565	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.20238

196.1

[M+Na]+

435.18432

201.1

[M-H]-

411.18782

202.6

[M+NH4]+

430.22892

210.6

[M+K]+

451.15826

192.1

[M+H-H2O]+

395.19236

186.3

[M+HCOO]-

457.19330

208.4

[M+CH3COO]-

471.20895

203.5

[M+Na-2H]-

433.16977

194.0

[M]+

412.19455

190.2

[M]-

412.19565

190.2

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-fluorophenyl)-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