PubChemLite - M & b 4415 (C27H24N7)

Structural Information

Molecular Formula

SMILES

C[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/C27H23N7/c1-34-25-15-19(28)10-12-23(25)22-13-11-21(16-24(22)26(34)17-6-3-2-4-7-17)32-33-31-20-9-5-8-18(14-20)27(29)30/h2-16,28H,1H3,(H4,29,30,31,32)/p+1

InChIKey

UMSIEHWTZHSRHC-UHFFFAOYSA-O

Compound name

3-[2-(3-amino-5-methyl-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]+	447.21660	205.3
[M+Na]+	469.19854	211.5
[M-H]-	445.20204	217.1
[M+NH4]+	464.24314	213.1
[M+K]+	485.17248	199.0
[M+H-H2O]+	429.20658	195.0
[M+HCOO]-	491.20752	231.6
[M+CH3COO]-	505.22317	247.0
[M+Na-2H]-	467.18399	215.9
[M]+	446.20877	202.8
[M]-	446.20987	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.21660

205.3

[M+Na]+

469.19854

211.5

[M-H]-

445.20204

217.1

[M+NH4]+

464.24314

213.1

[M+K]+

485.17248

199.0

[M+H-H2O]+

429.20658

195.0

[M+HCOO]-

491.20752

231.6

[M+CH3COO]-

505.22317

247.0

[M+Na-2H]-

467.18399

215.9

[M]+

446.20877

202.8

[M]-

446.20987

202.8

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

M & b 4415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe