PubChemLite - Alvimopan (C25H32N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O

InChI

InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1

InChIKey

UPNUIXSCZBYVBB-JVFUWBCBSA-N

Compound name

2-[[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetic acid

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]+	425.24348	204.7
[M+Na]+	447.22542	205.8
[M-H]-	423.22892	208.8
[M+NH4]+	442.27002	212.5
[M+K]+	463.19936	201.5
[M+H-H2O]+	407.23346	194.9
[M+HCOO]-	469.23440	217.1
[M+CH3COO]-	483.25005	226.8
[M+Na-2H]-	445.21087	202.1
[M]+	424.23565	200.7
[M]-	424.23675	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.24348

204.7

[M+Na]+

447.22542

205.8

[M-H]-

423.22892

208.8

[M+NH4]+

442.27002

212.5

[M+K]+

463.19936

201.5

[M+H-H2O]+

407.23346

194.9

[M+HCOO]-

469.23440

217.1

[M+CH3COO]-

483.25005

226.8

[M+Na-2H]-

445.21087

202.1

[M]+

424.23565

200.7

[M]-

424.23675

200.7

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

Alvimopan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe