PubChemLite - Pegcantratinib (C32H28N4O7)

Structural Information

Molecular Formula

SMILES

CC12C3(CC(O1)N4C5=CC=CC=C5C6=C7C(=C8C9=CC=CC=C9N2C8=C64)CNC7=O)C(=O)N(C(=O)O3)CCOCCOC

InChI

InChI=1S/C32H28N4O7/c1-31-32(29(38)34(30(39)43-32)11-12-41-14-13-40-2)15-22(42-31)35-20-9-5-3-7-17(20)24-25-19(16-33-28(25)37)23-18-8-4-6-10-21(18)36(31)27(23)26(24)35/h3-10,22H,11-16H2,1-2H3,(H,33,37)

InChIKey

MTDVEOMKVDOULD-UHFFFAOYSA-N

Compound name

3-[2-(2-methoxyethoxy)ethyl]-15'-methylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione

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]+	581.20308	221.2
[M+Na]+	603.18502	233.4
[M-H]-	579.18852	231.8
[M+NH4]+	598.22962	236.2
[M+K]+	619.15896	228.2
[M+H-H2O]+	563.19306	216.4
[M+HCOO]-	625.19400	229.5
[M+CH3COO]-	639.20965	229.2
[M+Na-2H]-	601.17047	216.2
[M]+	580.19525	232.7
[M]-	580.19635	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.20308

221.2

[M+Na]+

603.18502

233.4

[M-H]-

579.18852

231.8

[M+NH4]+

598.22962

236.2

[M+K]+

619.15896

228.2

[M+H-H2O]+

563.19306

216.4

[M+HCOO]-

625.19400

229.5

[M+CH3COO]-

639.20965

229.2

[M+Na-2H]-

601.17047

216.2

[M]+

580.19525

232.7

[M]-

580.19635

232.7

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

Pegcantratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe