PubChemLite - Schembl4171411 (C25H33N5)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C2=CC=CC=C2N=C1CN3CCC[C@H]4[C@H]3C5=C(CC4)C=CC=N5

InChI

InChI=1S/C25H33N5/c1-28(2)15-7-17-30-22-11-4-3-10-21(22)27-23(30)18-29-16-6-9-20-13-12-19-8-5-14-26-24(19)25(20)29/h3-5,8,10-11,14,20,25H,6-7,9,12-13,15-18H2,1-2H3/t20-,25+/m1/s1

InChIKey

RIBOGSNJCBYELS-NLFFAJNJSA-N

Compound name

3-[2-[[(4aS,10bS)-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthrolin-1-yl]methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine

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]+	404.28088	202.2
[M+Na]+	426.26282	207.2
[M-H]-	402.26632	205.8
[M+NH4]+	421.30742	212.1
[M+K]+	442.23676	199.6
[M+H-H2O]+	386.27086	188.7
[M+HCOO]-	448.27180	214.1
[M+CH3COO]-	462.28745	208.8
[M+Na-2H]-	424.24827	203.5
[M]+	403.27305	201.1
[M]-	403.27415	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.28088

202.2

[M+Na]+

426.26282

207.2

[M-H]-

402.26632

205.8

[M+NH4]+

421.30742

212.1

[M+K]+

442.23676

199.6

[M+H-H2O]+

386.27086

188.7

[M+HCOO]-

448.27180

214.1

[M+CH3COO]-

462.28745

208.8

[M+Na-2H]-

424.24827

203.5

[M]+

403.27305

201.1

[M]-

403.27415

201.1

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

Schembl4171411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe