PubChemLite - Chebi:52055 (C41H46N8)

Structural Information

Molecular Formula

SMILES

CC1=C2C=C(C=CC2=C3C=CC(=CC3=[N+]1CCCNCCNCCC[N+]4=C5C=C(C=CC5=C6C=CC(=CC6=C4C7=CC=CC=C7)N)N)N)N

InChI

InChI=1S/C41H44N8/c1-27-37-23-29(42)9-13-33(37)35-15-11-31(44)25-39(35)48(27)21-5-17-46-19-20-47-18-6-22-49-40-26-32(45)12-16-36(40)34-14-10-30(43)24-38(34)41(49)28-7-3-2-4-8-28/h2-4,7-16,23-26,44-47H,5-6,17-22,42-43H2,1H3/p+2

InChIKey

GATXRFOTZQOPDG-UHFFFAOYSA-P

Compound name

5-[3-[2-[3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propylamino]ethylamino]propyl]-6-methylphenanthridin-5-ium-3,8-diamine

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]+	651.39178	254.8
[M+Na]+	673.37372	257.8
[M-H]-	649.37722	262.3
[M+NH4]+	668.41832	253.0
[M+K]+	689.34766	237.9
[M+H-H2O]+	633.38176	243.8
[M+HCOO]-	695.38270	269.8
[M+CH3COO]-	709.39835	276.4
[M+Na-2H]-	671.35917	264.3
[M]+	650.38395	253.1
[M]-	650.38505	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.39178

254.8

[M+Na]+

673.37372

257.8

[M-H]-

649.37722

262.3

[M+NH4]+

668.41832

253.0

[M+K]+

689.34766

237.9

[M+H-H2O]+

633.38176

243.8

[M+HCOO]-

695.38270

269.8

[M+CH3COO]-

709.39835

276.4

[M+Na-2H]-

671.35917

264.3

[M]+

650.38395

253.1

[M]-

650.38505

253.1

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

Chebi:52055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe