PubChemLite - M & b 4814 (C29H28N9)

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=C(N)N)N

InChI

InChI=1S/C29H27N9/c1-2-38-27-16-21(30)10-14-25(27)24-15-13-23(17-26(24)28(38)20-6-4-3-5-7-20)35-37-34-22-11-8-19(9-12-22)18-33-36-29(31)32/h3-18,30H,2H2,1H3,(H5,31,32,33,34,35,36,37)/p+1

InChIKey

JGMSLGYDPPICSJ-UHFFFAOYSA-O

Compound name

2-[(E)-[4-[[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)amino]diazenyl]phenyl]methylideneamino]guanidine

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]+	503.25405	215.6
[M+Na]+	525.23599	220.4
[M-H]-	501.23949	228.8
[M+NH4]+	520.28059	221.5
[M+K]+	541.20993	209.1
[M+H-H2O]+	485.24403	204.0
[M+HCOO]-	547.24497	245.3
[M+CH3COO]-	561.26062	264.2
[M+Na-2H]-	523.22144	226.9
[M]+	502.24622	214.2
[M]-	502.24732	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.25405

215.6

[M+Na]+

525.23599

220.4

[M-H]-

501.23949

228.8

[M+NH4]+

520.28059

221.5

[M+K]+

541.20993

209.1

[M+H-H2O]+

485.24403

204.0

[M+HCOO]-

547.24497

245.3

[M+CH3COO]-

561.26062

264.2

[M+Na-2H]-

523.22144

226.9

[M]+

502.24622

214.2

[M]-

502.24732

214.2

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

M & b 4814

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe