PubChemLite - Nsc728469 (C28H32BrN7O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CN2C3=C(C=C(C=C3)Br)/C(=N/C4=NC=C(C(=N4)N)CC5=CC(=C(C(=C5)OC)OC)OC)/C2=O

InChI

InChI=1S/C28H32BrN7O4/c1-34-7-9-35(10-8-34)16-36-21-6-5-19(29)14-20(21)24(27(36)37)32-28-31-15-18(26(30)33-28)11-17-12-22(38-2)25(40-4)23(13-17)39-3/h5-6,12-15H,7-11,16H2,1-4H3,(H2,30,31,33)/b32-24-

InChIKey

VWEILLDUBLGOJI-TZHWMEPESA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-bromo-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one

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]+	610.17718	238.3
[M+Na]+	632.15912	246.3
[M-H]-	608.16262	248.3
[M+NH4]+	627.20372	240.6
[M+K]+	648.13306	233.5
[M+H-H2O]+	592.16716	230.9
[M+HCOO]-	654.16810	249.5
[M+CH3COO]-	668.18375	244.7
[M+Na-2H]-	630.14457	235.0
[M]+	609.16935	258.1
[M]-	609.17045	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.17718

238.3

[M+Na]+

632.15912

246.3

[M-H]-

608.16262

248.3

[M+NH4]+

627.20372

240.6

[M+K]+

648.13306

233.5

[M+H-H2O]+

592.16716

230.9

[M+HCOO]-

654.16810

249.5

[M+CH3COO]-

668.18375

244.7

[M+Na-2H]-

630.14457

235.0

[M]+

609.16935

258.1

[M]-

609.17045

258.1

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

Nsc728469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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