PubChemLite - Isometamidium (C28H26N7)

Structural Information

Molecular Formula

SMILES

CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N

InChI

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

InChIKey

UGKOYGZYLRKTJH-UHFFFAOYSA-O

Compound name

3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]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]+	461.23226	209.4
[M+Na]+	483.21420	215.2
[M-H]-	459.21770	221.1
[M+NH4]+	478.25880	216.7
[M+K]+	499.18814	202.5
[M+H-H2O]+	443.22224	198.9
[M+HCOO]-	505.22318	235.4
[M+CH3COO]-	519.23883	249.8
[M+Na-2H]-	481.19965	219.6
[M]+	460.22443	207.2
[M]-	460.22553	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.23226

209.4

[M+Na]+

483.21420

215.2

[M-H]-

459.21770

221.1

[M+NH4]+

478.25880

216.7

[M+K]+

499.18814

202.5

[M+H-H2O]+

443.22224

198.9

[M+HCOO]-

505.22318

235.4

[M+CH3COO]-

519.23883

249.8

[M+Na-2H]-

481.19965

219.6

[M]+

460.22443

207.2

[M]-

460.22553

207.2

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

Isometamidium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe