PubChemLite - 1007392-69-9 (C33H38Cl3N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Cl)OCCOC2=NC=C(C=C2)[C@H]3CCNC[C@@H]3C(=O)N(CC4=C(C=CC(=C4)CCOC)Cl)C5CC5)Cl

InChI

InChI=1S/C33H38Cl3N3O4/c1-21-15-29(35)32(30(36)16-21)43-14-13-42-31-8-4-23(18-38-31)26-9-11-37-19-27(26)33(40)39(25-5-6-25)20-24-17-22(10-12-41-2)3-7-28(24)34/h3-4,7-8,15-18,25-27,37H,5-6,9-14,19-20H2,1-2H3/t26-,27+/m1/s1

InChIKey

PGSRKJVMAOWDEC-SXOMAYOGSA-N

Compound name

(3R,4S)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl]piperidine-3-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]+	646.20008	237.9
[M+Na]+	668.18202	241.6
[M-H]-	644.18552	246.1
[M+NH4]+	663.22662	233.0
[M+K]+	684.15596	234.7
[M+H-H2O]+	628.19006	226.0
[M+HCOO]-	690.19100	238.0
[M+CH3COO]-	704.20665	264.8
[M+Na-2H]-	666.16747	231.2
[M]+	645.19225	245.5
[M]-	645.19335	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.20008

237.9

[M+Na]+

668.18202

241.6

[M-H]-

644.18552

246.1

[M+NH4]+

663.22662

233.0

[M+K]+

684.15596

234.7

[M+H-H2O]+

628.19006

226.0

[M+HCOO]-

690.19100

238.0

[M+CH3COO]-

704.20665

264.8

[M+Na-2H]-

666.16747

231.2

[M]+

645.19225

245.5

[M]-

645.19335

245.5

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

1007392-69-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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