PubChemLite - Hoechst 34580 (C27H29N7)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)N(C)C

InChI

InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)

InChIKey

VMCOQLKKSNQANE-UHFFFAOYSA-N

Compound name

N,N-dimethyl-4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]aniline

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]+	452.25572	209.8
[M+Na]+	474.23766	217.8
[M-H]-	450.24116	216.6
[M+NH4]+	469.28226	214.5
[M+K]+	490.21160	207.6
[M+H-H2O]+	434.24570	196.4
[M+HCOO]-	496.24664	221.8
[M+CH3COO]-	510.26229	216.2
[M+Na-2H]-	472.22311	208.6
[M]+	451.24789	208.2
[M]-	451.24899	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.25572

209.8

[M+Na]+

474.23766

217.8

[M-H]-

450.24116

216.6

[M+NH4]+

469.28226

214.5

[M+K]+

490.21160

207.6

[M+H-H2O]+

434.24570

196.4

[M+HCOO]-

496.24664

221.8

[M+CH3COO]-

510.26229

216.2

[M+Na-2H]-

472.22311

208.6

[M]+

451.24789

208.2

[M]-

451.24899

208.2

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

Hoechst 34580

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe