PubChemLite - Ns00117079 (C23H29ClFN3O5)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC(=C(C=C3)O)F

InChI

InChI=1S/C23H29ClFN3O5/c1-31-21-12-18(26)16(24)11-15(21)23(30)27-19-6-8-28(13-22(19)32-2)7-3-9-33-14-4-5-20(29)17(25)10-14/h4-5,10-12,19,22,29H,3,6-9,13,26H2,1-2H3,(H,27,30)/t19-,22+/m0/s1

InChIKey

JXFYESHHMRUHOT-SIKLNZKXSA-N

Compound name

4-amino-5-chloro-N-[(3R,4S)-1-[3-(3-fluoro-4-hydroxyphenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

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]+	482.18526	213.8
[M+Na]+	504.16720	218.8
[M-H]-	480.17070	218.6
[M+NH4]+	499.21180	219.5
[M+K]+	520.14114	213.6
[M+H-H2O]+	464.17524	203.0
[M+HCOO]-	526.17618	225.2
[M+CH3COO]-	540.19183	240.9
[M+Na-2H]-	502.15265	209.6
[M]+	481.17743	215.4
[M]-	481.17853	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.18526

213.8

[M+Na]+

504.16720

218.8

[M-H]-

480.17070

218.6

[M+NH4]+

499.21180

219.5

[M+K]+

520.14114

213.6

[M+H-H2O]+

464.17524

203.0

[M+HCOO]-

526.17618

225.2

[M+CH3COO]-

540.19183

240.9

[M+Na-2H]-

502.15265

209.6

[M]+

481.17743

215.4

[M]-

481.17853

215.4

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

Ns00117079

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe