PubChemLite - Tcv-309 (C30H34BrN4O4)

Structural Information

Molecular Formula

SMILES

CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCC(=O)NCCOC(=O)N2CCC3=CC=CC=C3C2)C4=CC=CC=C4

InChI

InChI=1S/C30H33BrN4O4/c1-2-15-33-20-25(19-26(31)22-33)29(37)35(27-10-4-3-5-11-27)17-13-28(36)32-14-18-39-30(38)34-16-12-23-8-6-7-9-24(23)21-34/h3-11,19-20,22H,2,12-18,21H2,1H3/p+1

InChIKey

NWWZMECSQFUIGC-UHFFFAOYSA-O

Compound name

2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

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]+	594.18361	237.8
[M+Na]+	616.16555	239.1
[M-H]-	592.16905	246.4
[M+NH4]+	611.21015	241.2
[M+K]+	632.13949	222.8
[M+H-H2O]+	576.17359	233.1
[M+HCOO]-	638.17453	249.6
[M+CH3COO]-	652.19018	249.5
[M+Na-2H]-	614.15100	239.5
[M]+	593.17578	255.4
[M]-	593.17688	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.18361

237.8

[M+Na]+

616.16555

239.1

[M-H]-

592.16905

246.4

[M+NH4]+

611.21015

241.2

[M+K]+

632.13949

222.8

[M+H-H2O]+

576.17359

233.1

[M+HCOO]-

638.17453

249.6

[M+CH3COO]-

652.19018

249.5

[M+Na-2H]-

614.15100

239.5

[M]+

593.17578

255.4

[M]-

593.17688

255.4

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

Tcv-309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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