M&b 4261 (C28H26N7)

Structural Information

Molecular Formula

SMILES

CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)NN=NC5=CC=C(C=C5)C(=N)N)N

InChI

InChI=1S/C28H25N7/c1-2-35-26-16-20(29)10-14-24(26)23-15-13-22(17-25(23)27(35)18-6-4-3-5-7-18)33-34-32-21-11-8-19(9-12-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1

InChIKey

YGSCJFFWBAJOOK-UHFFFAOYSA-O

Compound name

4-[[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)amino]diazenyl]benzenecarboximidamide

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]+	461.232256	209.4
[M+Na]+	483.214198	215.2
[M-H]-	459.217704	221.1
[M+NH4]+	478.258803	216.7
[M+K]+	499.188138	202.5
[M+H-H2O]+	443.222240	198.9
[M+HCOO]-	505.223181	235.4
[M+CH3COO]-	519.238831	249.8
[M+Na-2H]-	481.199646	219.6
[M]+	460.22443142	207.2
[M]-	460.22552858	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.232256

209.4

[M+Na]+

483.214198

215.2

[M-H]-

459.217704

221.1

[M+NH4]+

478.258803

216.7

[M+K]+

499.188138

202.5

[M+H-H2O]+

443.222240

198.9

[M+HCOO]-

505.223181

235.4

[M+CH3COO]-

519.238831

249.8

[M+Na-2H]-

481.199646

219.6

[M]+

460.22443142

207.2

[M]-

460.22552858

207.2

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

M&b 4261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe