PubChemLite - Naloxegol (C34H53NO11)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O

InChI

InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1

InChIKey

XNKCCCKFOQNXKV-ZRSCBOBOSA-N

Compound name

(4R,4aS,7S,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

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]+	652.36918	257.5
[M+Na]+	674.35112	260.8
[M+NH4]+	669.39572	261.9
[M+K]+	690.32506	253.4
[M-H]-	650.35462	255.3
[M+Na-2H]-	672.33657	251.9
[M]+	651.36135	257.0
[M]-	651.36245	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.36918

257.5

[M+Na]+

674.35112

260.8

[M+NH4]+

669.39572

261.9

[M+K]+

690.32506

253.4

[M-H]-

650.35462

255.3

[M+Na-2H]-

672.33657

251.9

[M]+

651.36135

257.0

[M]-

651.36245

257.0

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

Naloxegol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe