PubChemLite - Fr167344 (C30H28BrCl2N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(N2C=CC=C(C2=N1)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)N(C)C)Cl)Br

InChI

InChI=1S/C30H28BrCl2N5O4/c1-18-28(31)38-15-5-6-24(29(38)35-18)42-17-21-22(32)12-13-23(27(21)33)37(4)26(40)16-34-25(39)14-9-19-7-10-20(11-8-19)30(41)36(2)3/h5-15H,16-17H2,1-4H3,(H,34,39)/b14-9+

InChIKey

NDOBHDUXUJNXHX-NTEUORMPSA-N

Compound name

4-[(E)-3-[[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide

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]+	672.07748	244.6
[M+Na]+	694.05942	253.5
[M-H]-	670.06292	256.9
[M+NH4]+	689.10402	250.6
[M+K]+	710.03336	241.1
[M+H-H2O]+	654.06746	239.6
[M+HCOO]-	716.06840	254.6
[M+CH3COO]-	730.08405	272.4
[M+Na-2H]-	692.04487	241.4
[M]+	671.06965	273.3
[M]-	671.07075	273.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.07748

244.6

[M+Na]+

694.05942

253.5

[M-H]-

670.06292

256.9

[M+NH4]+

689.10402

250.6

[M+K]+

710.03336

241.1

[M+H-H2O]+

654.06746

239.6

[M+HCOO]-

716.06840

254.6

[M+CH3COO]-

730.08405

272.4

[M+Na-2H]-

692.04487

241.4

[M]+

671.06965

273.3

[M]-

671.07075

273.3

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

Fr167344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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