PubChemLite - Nsc635462 (C27H28BrN7O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)NCC(=O)N/C=C/C2=CNC3=C2C=CC(=C3)Br)NC(=O)C(CC4=CN=CN4)N)O)O

InChI

InChI=1S/C27H28BrN7O5/c28-17-2-3-19-16(11-32-21(19)9-17)5-6-31-25(38)13-33-27(40)22(7-15-1-4-23(36)24(37)8-15)35-26(39)20(29)10-18-12-30-14-34-18/h1-6,8-9,11-12,14,20,22,32,36-37H,7,10,13,29H2,(H,30,34)(H,31,38)(H,33,40)(H,35,39)/b6-5+

InChIKey

CPVIHXZWYJGUHZ-AATRIKPKSA-N

Compound name

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[2-[[(E)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-2-oxoethyl]-3-(3,4-dihydroxyphenyl)propanamide

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]+	610.14082	222.8
[M+Na]+	632.12276	224.2
[M-H]-	608.12626	227.4
[M+NH4]+	627.16736	224.7
[M+K]+	648.09670	212.3
[M+H-H2O]+	592.13080	217.8
[M+HCOO]-	654.13174	234.8
[M+CH3COO]-	668.14739	254.1
[M+Na-2H]-	630.10821	220.7
[M]+	609.13299	236.7
[M]-	609.13409	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.14082

222.8

[M+Na]+

632.12276

224.2

[M-H]-

608.12626

227.4

[M+NH4]+

627.16736

224.7

[M+K]+

648.09670

212.3

[M+H-H2O]+

592.13080

217.8

[M+HCOO]-

654.13174

234.8

[M+CH3COO]-

668.14739

254.1

[M+Na-2H]-

630.10821

220.7

[M]+

609.13299

236.7

[M]-

609.13409

236.7

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

Nsc635462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe