PubChemLite - Ngic-i (C23H16N4O)

Structural Information

Molecular Formula

SMILES

C1C2=C3C4=CC=CC=C4N(C3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5)CCC#N

InChI

InChI=1S/C23H16N4O/c24-10-5-11-27-17-9-4-2-7-14(17)18-15-12-25-23(28)20(15)19-13-6-1-3-8-16(13)26-21(19)22(18)27/h1-4,6-9,26H,5,11-12H2,(H,25,28)

InChIKey

OYIIOLJNSPALSW-UHFFFAOYSA-N

Compound name

3-(14-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)propanenitrile

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]+	365.13970	191.6
[M+Na]+	387.12164	207.5
[M-H]-	363.12514	193.4
[M+NH4]+	382.16624	207.2
[M+K]+	403.09558	192.3
[M+H-H2O]+	347.12968	177.6
[M+HCOO]-	409.13062	204.9
[M+CH3COO]-	423.14627	200.2
[M+Na-2H]-	385.10709	192.2
[M]+	364.13187	190.4
[M]-	364.13297	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.13970

191.6

[M+Na]+

387.12164

207.5

[M-H]-

363.12514

193.4

[M+NH4]+

382.16624

207.2

[M+K]+

403.09558

192.3

[M+H-H2O]+

347.12968

177.6

[M+HCOO]-

409.13062

204.9

[M+CH3COO]-

423.14627

200.2

[M+Na-2H]-

385.10709

192.2

[M]+

364.13187

190.4

[M]-

364.13297

190.4

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

Ngic-i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe