PubChemLite - Benzimidazo(2,1-b)benzo(lmn)(3,8)phenanthrolinecarbonitrile, 1,2,3,6-tetrahydro-2-(3-methoxypropyl)-1,3,6-trioxo- (C25H16N4O4)

Structural Information

Molecular Formula

SMILES

COCCCN1C(=O)C2=C3C4=C(C=C2)C(=O)N5C6=CC=CC=C6N=C5C4=CC(=C3C1=O)C#N

InChI

InChI=1S/C25H16N4O4/c1-33-10-4-9-28-23(30)15-8-7-14-20-16(11-13(12-26)19(21(15)20)25(28)32)22-27-17-5-2-3-6-18(17)29(22)24(14)31/h2-3,5-8,11H,4,9-10H2,1H3

InChIKey

RQILFETZQXVWKX-UHFFFAOYSA-N

Compound name

17-(3-methoxypropyl)-11,16,18-trioxo-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(21),2,4,6,8,12(22),13,15(23),19-nonaene-20-carbonitrile

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]+	437.12444	209.4
[M+Na]+	459.10638	224.2
[M-H]-	435.10988	210.9
[M+NH4]+	454.15098	220.0
[M+K]+	475.08032	211.5
[M+H-H2O]+	419.11442	192.0
[M+HCOO]-	481.11536	220.2
[M+CH3COO]-	495.13101	216.4
[M+Na-2H]-	457.09183	212.7
[M]+	436.11661	213.0
[M]-	436.11771	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12444

209.4

[M+Na]+

459.10638

224.2

[M-H]-

435.10988

210.9

[M+NH4]+

454.15098

220.0

[M+K]+

475.08032

211.5

[M+H-H2O]+

419.11442

192.0

[M+HCOO]-

481.11536

220.2

[M+CH3COO]-

495.13101

216.4

[M+Na-2H]-

457.09183

212.7

[M]+

436.11661

213.0

[M]-

436.11771

213.0

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

Benzimidazo(2,1-b)benzo(lmn)(3,8)phenanthrolinecarbonitrile, 1,2,3,6-tetrahydro-2-(3-methoxypropyl)-1,3,6-trioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe