PubChemLite - 167261-60-1 (C34H39Cl2N3O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[C@](C2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C34H39Cl2N3O5/c1-42-28-19-23(20-29(43-2)30(28)44-3)31(40)39-18-12-33(22-39,25-9-10-26(35)27(36)21-25)11-15-38-16-13-34(14-17-38,32(37)41)24-7-5-4-6-8-24/h4-10,19-21H,11-18,22H2,1-3H3,(H2,37,41)/t33-/m0/s1

InChIKey

WZMVQZJKOVPVGZ-XIFFEERXSA-N

Compound name

1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-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]+	640.23398	248.4
[M+Na]+	662.21592	252.1
[M-H]-	638.21942	259.1
[M+NH4]+	657.26052	252.3
[M+K]+	678.18986	246.4
[M+H-H2O]+	622.22396	236.0
[M+HCOO]-	684.22490	251.0
[M+CH3COO]-	698.24055	263.7
[M+Na-2H]-	660.20137	240.7
[M]+	639.22615	251.5
[M]-	639.22725	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.23398

248.4

[M+Na]+

662.21592

252.1

[M-H]-

638.21942

259.1

[M+NH4]+

657.26052

252.3

[M+K]+

678.18986

246.4

[M+H-H2O]+

622.22396

236.0

[M+HCOO]-

684.22490

251.0

[M+CH3COO]-

698.24055

263.7

[M+Na-2H]-

660.20137

240.7

[M]+

639.22615

251.5

[M]-

639.22725

251.5

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

167261-60-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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