PubChemLite - Mgb-bp-3 (C36H37N7O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCN3CCOCC3)C)NC(=O)C4=CC=C(C=C4)/C=C/C5=CC6=CC=CC=C6N=C5

InChI

InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+

InChIKey

OEKXCVYZBVOWBR-BQYQJAHWSA-N

Compound name

1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

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]+	632.29798	251.2
[M+Na]+	654.27992	262.1
[M+NH4]+	649.32452	253.3
[M+K]+	670.25386	259.6
[M-H]-	630.28342	259.8
[M+Na-2H]-	652.26537	257.7
[M]+	631.29015	254.7
[M]-	631.29125	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.29798

251.2

[M+Na]+

654.27992

262.1

[M+NH4]+

649.32452

253.3

[M+K]+

670.25386

259.6

[M-H]-

630.28342

259.8

[M+Na-2H]-

652.26537

257.7

[M]+

631.29015

254.7

[M]-

631.29125

254.7

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

Mgb-bp-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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