221452-67-1 (C24H26BrN5O5)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC(=C(C=C1)N=NC2=C(C=C3C(=C2)C(=O)N(C3=O)C)Br)NC(=O)C)[C@@H](C)C(=O)OCC

InChI

InChI=1S/C24H26BrN5O5/c1-6-30(13(3)24(34)35-7-2)15-8-9-19(21(10-15)26-14(4)31)27-28-20-12-17-16(11-18(20)25)22(32)29(5)23(17)33/h8-13H,6-7H2,1-5H3,(H,26,31)/t13-/m0/s1

InChIKey

XOAQITQSIVBDIA-ZDUSSCGKSA-N

Compound name

ethyl (2S)-2-[3-acetamido-4-[(6-bromo-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-N-ethylanilino]propanoate

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]+	544.119036	217.6
[M+Na]+	566.100978	224.8
[M-H]-	542.104484	229.6
[M+NH4]+	561.145583	228.5
[M+K]+	582.074918	215.5
[M+H-H2O]+	526.109020	212.1
[M+HCOO]-	588.109961	239.1
[M+CH3COO]-	602.125611	261.5
[M+Na-2H]-	564.086426	215.9
[M]+	543.11121142	242.1
[M]-	543.11230858	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.119036

217.6

[M+Na]+

566.100978

224.8

[M-H]-

542.104484

229.6

[M+NH4]+

561.145583

228.5

[M+K]+

582.074918

215.5

[M+H-H2O]+

526.109020

212.1

[M+HCOO]-

588.109961

239.1

[M+CH3COO]-

602.125611

261.5

[M+Na-2H]-

564.086426

215.9

[M]+

543.11121142

242.1

[M]-

543.11230858

242.1

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

221452-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe