PubChemLite - Nifeviroc (C33H42N4O6)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@]2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1

InChIKey

JNSKQYZFEVKYDB-UVMMSNCQSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	591.31768	238.5
[M+Na]+	613.29962	244.6
[M+NH4]+	608.34422	242.7
[M+K]+	629.27356	244.1
[M-H]-	589.30312	244.9
[M+Na-2H]-	611.28507	243.7
[M]+	590.30985	240.5
[M]-	590.31095	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.31768

238.5

[M+Na]+

613.29962

244.6

[M+NH4]+

608.34422

242.7

[M+K]+

629.27356

244.1

[M-H]-

589.30312

244.9

[M+Na-2H]-

611.28507

243.7

[M]+

590.30985

240.5

[M]-

590.31095

240.5

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

Nifeviroc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe