PubChemLite - Mecapegfilgrastim (C21H36N4O8S2)

Structural Information

Molecular Formula

SMILES

COCCOC(=O)NCCNC(=O)CCN1C(=O)CC(C1=O)SCCCN[C@@H](CCSC)C(=O)O

InChI

InChI=1S/C21H36N4O8S2/c1-32-10-11-33-21(31)24-8-7-23-17(26)4-9-25-18(27)14-16(19(25)28)35-12-3-6-22-15(20(29)30)5-13-34-2/h15-16,22H,3-14H2,1-2H3,(H,23,26)(H,24,31)(H,29,30)/t15-,16?/m0/s1

InChIKey

IBRKXXFMGCIDKJ-VYRBHSGPSA-N

Compound name

(2S)-2-[3-[1-[3-[2-(2-methoxyethoxycarbonylamino)ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropylamino]-4-methylsulfanylbutanoic 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]+	537.20473	219.6
[M+Na]+	559.18667	216.5
[M-H]-	535.19017	216.9
[M+NH4]+	554.23127	248.2
[M+K]+	575.16061	213.2
[M+H-H2O]+	519.19471	210.8
[M+HCOO]-	581.19565	248.1
[M+CH3COO]-	595.21130	248.4
[M+Na-2H]-	557.17212	213.3
[M]+	536.19690	226.7
[M]-	536.19800	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.20473

219.6

[M+Na]+

559.18667

216.5

[M-H]-

535.19017

216.9

[M+NH4]+

554.23127

248.2

[M+K]+

575.16061

213.2

[M+H-H2O]+

519.19471

210.8

[M+HCOO]-

581.19565

248.1

[M+CH3COO]-

595.21130

248.4

[M+Na-2H]-

557.17212

213.3

[M]+

536.19690

226.7

[M]-

536.19800

226.7

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

Mecapegfilgrastim

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe