PubChemLite - 334998-36-6 (C31H42N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(=O)N(CC1=CC(=CC=C1)OC)[C@H]2C[C@H](N(C2)CC3=CC4=C(C=C3)OCO4)C(=O)N5CCNCC5

InChI

InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1

InChIKey

WPHXYKUPFJRJDK-AHWVRZQESA-N

Compound name

N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-3,3-dimethylbutanamide

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]+	551.32278	233.4
[M+Na]+	573.30472	231.8
[M-H]-	549.30822	242.5
[M+NH4]+	568.34932	234.1
[M+K]+	589.27866	230.6
[M+H-H2O]+	533.31276	223.0
[M+HCOO]-	595.31370	238.9
[M+CH3COO]-	609.32935	252.3
[M+Na-2H]-	571.29017	226.0
[M]+	550.31495	231.5
[M]-	550.31605	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.32278

233.4

[M+Na]+

573.30472

231.8

[M-H]-

549.30822

242.5

[M+NH4]+

568.34932

234.1

[M+K]+

589.27866

230.6

[M+H-H2O]+

533.31276

223.0

[M+HCOO]-

595.31370

238.9

[M+CH3COO]-

609.32935

252.3

[M+Na-2H]-

571.29017

226.0

[M]+

550.31495

231.5

[M]-

550.31605

231.5

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

334998-36-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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