PubChemLite - Damoctocog alfa pegol (C22H39N3O10S)

Structural Information

Molecular Formula

SMILES

COCCOCC(COCCCNC(=O)CCN1C(=O)CC(C1=O)SC[C@@H](C(=O)O)N)OCCOC

InChI

InChI=1S/C22H39N3O10S/c1-31-8-10-34-14-16(35-11-9-32-2)13-33-7-3-5-24-19(26)4-6-25-20(27)12-18(21(25)28)36-15-17(23)22(29)30/h16-18H,3-15,23H2,1-2H3,(H,24,26)(H,29,30)/t16?,17-,18?/m0/s1

InChIKey

UGQOPAJHKRJXBG-ADKAHSJRSA-N

Compound name

(2R)-2-amino-3-[1-[3-[3-[2,3-bis(2-methoxyethoxy)propoxy]propylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic 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]+	538.24288	238.5
[M+Na]+	560.22482	247.5
[M-H]-	536.22832	238.2
[M+NH4]+	555.26942	244.2
[M+K]+	576.19876	217.7
[M+H-H2O]+	520.23286	211.5
[M+HCOO]-	582.23380	243.4
[M+CH3COO]-	596.24945	248.3
[M+Na-2H]-	558.21027	212.6
[M]+	537.23505	235.0
[M]-	537.23615	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.24288

238.5

[M+Na]+

560.22482

247.5

[M-H]-

536.22832

238.2

[M+NH4]+

555.26942

244.2

[M+K]+

576.19876

217.7

[M+H-H2O]+

520.23286

211.5

[M+HCOO]-

582.23380

243.4

[M+CH3COO]-

596.24945

248.3

[M+Na-2H]-

558.21027

212.6

[M]+

537.23505

235.0

[M]-

537.23615

235.0

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

Damoctocog alfa pegol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe