PubChemLite - Nsc648402 (C27H19N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)OC2=NC3=NC4=C(C=C3C5=CC=CC=C52)N(C6=CC=CC=C64)C(=O)C

InChI

InChI=1S/C27H19N3O2/c1-16-11-13-18(14-12-16)32-27-20-8-4-3-7-19(20)22-15-24-25(28-26(22)29-27)21-9-5-6-10-23(21)30(24)17(2)31/h3-15H,1-2H3

InChIKey

RPRQZWRFCSOCFL-UHFFFAOYSA-N

Compound name

1-[20-(4-methylphenoxy)-2,10,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl]ethanone

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]+	418.15502	204.9
[M+Na]+	440.13696	216.9
[M-H]-	416.14046	212.4
[M+NH4]+	435.18156	216.3
[M+K]+	456.11090	208.2
[M+H-H2O]+	400.14500	192.4
[M+HCOO]-	462.14594	221.5
[M+CH3COO]-	476.16159	214.3
[M+Na-2H]-	438.12241	210.0
[M]+	417.14719	210.8
[M]-	417.14829	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.15502

204.9

[M+Na]+

440.13696

216.9

[M-H]-

416.14046

212.4

[M+NH4]+

435.18156

216.3

[M+K]+

456.11090

208.2

[M+H-H2O]+

400.14500

192.4

[M+HCOO]-

462.14594

221.5

[M+CH3COO]-

476.16159

214.3

[M+Na-2H]-

438.12241

210.0

[M]+

417.14719

210.8

[M]-

417.14829

210.8

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

Nsc648402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe