PubChemLite - Braco-19 (C35H43N7O2)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)NC(=O)CCN5CCCC5)NC(=O)CCN6CCCC6

InChI

InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)

InChIKey

RKPYSYRMIXRZJT-UHFFFAOYSA-N

Compound name

N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

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]+	594.35512	234.4
[M+Na]+	616.33706	233.1
[M-H]-	592.34056	244.9
[M+NH4]+	611.38166	236.8
[M+K]+	632.31100	227.4
[M+H-H2O]+	576.34510	221.2
[M+HCOO]-	638.34604	249.9
[M+CH3COO]-	652.36169	238.0
[M+Na-2H]-	614.32251	231.9
[M]+	593.34729	232.6
[M]-	593.34839	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.35512

234.4

[M+Na]+

616.33706

233.1

[M-H]-

592.34056

244.9

[M+NH4]+

611.38166

236.8

[M+K]+

632.31100

227.4

[M+H-H2O]+

576.34510

221.2

[M+HCOO]-

638.34604

249.9

[M+CH3COO]-

652.36169

238.0

[M+Na-2H]-

614.32251

231.9

[M]+

593.34729

232.6

[M]-

593.34839

232.6

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

Braco-19

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe