PubChemLite - Pegdinetanib (C27H46N6O13S)

Structural Information

Molecular Formula

SMILES

COCCNC(=O)OCC(COC(=O)NCCOC)OCCCC(=O)NCCNC(=O)CCN1C(=O)CC(C1=O)SC[C@@H](C(=O)O)N

InChI

InChI=1S/C27H46N6O13S/c1-42-12-8-31-26(40)45-15-18(16-46-27(41)32-9-13-43-2)44-11-3-4-21(34)29-6-7-30-22(35)5-10-33-23(36)14-20(24(33)37)47-17-19(28)25(38)39/h18-20H,3-17,28H2,1-2H3,(H,29,34)(H,30,35)(H,31,40)(H,32,41)(H,38,39)/t19-,20?/m0/s1

InChIKey

PQEJXGNZBLONLG-XJDOXCRVSA-N

Compound name

(2R)-2-amino-3-[1-[3-[2-[4-[1,3-bis(2-methoxyethylcarbamoyloxy)propan-2-yloxy]butanoylamino]ethylamino]-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]+	695.29164	247.4
[M+Na]+	717.27358	246.8
[M-H]-	693.27708	274.6
[M+NH4]+	712.31818	272.8
[M+K]+	733.24752	244.3
[M+H-H2O]+	677.28162	230.1
[M+HCOO]-	739.28256	254.9
[M+CH3COO]-	753.29821	282.8
[M+Na-2H]-	715.25903	271.6
[M]+	694.28381	266.2
[M]-	694.28491	266.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.29164

247.4

[M+Na]+

717.27358

246.8

[M-H]-

693.27708

274.6

[M+NH4]+

712.31818

272.8

[M+K]+

733.24752

244.3

[M+H-H2O]+

677.28162

230.1

[M+HCOO]-

739.28256

254.9

[M+CH3COO]-

753.29821

282.8

[M+Na-2H]-

715.25903

271.6

[M]+

694.28381

266.2

[M]-

694.28491

266.2

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

Pegdinetanib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe