PubChemLite - Rurioctocog alfa pegol (C21H40N4O10)

Structural Information

Molecular Formula

SMILES

COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCCC[C@@H](C(=O)O)N

InChI

InChI=1S/C21H40N4O10/c1-31-12-9-24-20(29)34-14-16(15-35-21(30)25-10-13-32-2)33-11-5-7-18(26)23-8-4-3-6-17(22)19(27)28/h16-17H,3-15,22H2,1-2H3,(H,23,26)(H,24,29)(H,25,30)(H,27,28)/t17-/m0/s1

InChIKey

ZBLUSEBPLQDKAE-KRWDZBQOSA-N

Compound name

(2S)-2-amino-6-[4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoylamino]hexanoic 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]+	509.28172	231.3
[M+Na]+	531.26366	242.1
[M+NH4]+	526.30826	239.4
[M+K]+	547.23760	238.6
[M-H]-	507.26716	238.7
[M+Na-2H]-	529.24911	239.5
[M]+	508.27389	235.5
[M]-	508.27499	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.28172

231.3

[M+Na]+

531.26366

242.1

[M+NH4]+

526.30826

239.4

[M+K]+

547.23760

238.6

[M-H]-

507.26716

238.7

[M+Na-2H]-

529.24911

239.5

[M]+

508.27389

235.5

[M]-

508.27499

235.5

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

Rurioctocog alfa pegol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe