D91a4hrg9y (C26H29FN2O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCC(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C26H29FN2O2/c27-23-5-1-19(2-6-23)17-28-12-9-18(10-13-28)3-7-24(30)22-15-20-4-8-25(31)29-14-11-21(16-22)26(20)29/h1-2,5-6,15-16,18H,3-4,7-14,17H2

InChIKey

SJUJPEIDAFVFPE-UHFFFAOYSA-N

Compound name

6-[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanoyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

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]+	421.22858	205.1
[M+Na]+	443.21052	208.3
[M-H]-	419.21402	209.7
[M+NH4]+	438.25512	215.4
[M+K]+	459.18446	200.8
[M+H-H2O]+	403.21856	192.5
[M+HCOO]-	465.21950	213.8
[M+CH3COO]-	479.23515	211.0
[M+Na-2H]-	441.19597	200.6
[M]+	420.22075	199.4
[M]-	420.22185	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.22858

205.1

[M+Na]+

443.21052

208.3

[M-H]-

419.21402

209.7

[M+NH4]+

438.25512

215.4

[M+K]+

459.18446

200.8

[M+H-H2O]+

403.21856

192.5

[M+HCOO]-

465.21950

213.8

[M+CH3COO]-

479.23515

211.0

[M+Na-2H]-

441.19597

200.6

[M]+

420.22075

199.4

[M]-

420.22185

199.4

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

D91a4hrg9y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe