PubChemLite - Schembl4746127 (C23H21FN4O3)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)CC4=CC=C(C=C4)F)CC5=CC=NC=C5

InChI

InChI=1S/C23H21FN4O3/c24-17-3-1-15(2-4-17)13-27-11-12-28-18-7-10-26(14-16-5-8-25-9-6-16)22(30)19(18)21(29)20(28)23(27)31/h1-6,8-9,29H,7,10-14H2

InChIKey

NYEZKWPGSKWPDM-UHFFFAOYSA-N

Compound name

11-[(4-fluorophenyl)methyl]-8-hydroxy-5-(pyridin-4-ylmethyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

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]+	421.16704	204.3
[M+Na]+	443.14898	212.4
[M-H]-	419.15248	207.7
[M+NH4]+	438.19358	211.5
[M+K]+	459.12292	203.9
[M+H-H2O]+	403.15702	191.1
[M+HCOO]-	465.15796	213.7
[M+CH3COO]-	479.17361	210.9
[M+Na-2H]-	441.13443	202.1
[M]+	420.15921	200.9
[M]-	420.16031	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.16704

204.3

[M+Na]+

443.14898

212.4

[M-H]-

419.15248

207.7

[M+NH4]+

438.19358

211.5

[M+K]+

459.12292

203.9

[M+H-H2O]+

403.15702

191.1

[M+HCOO]-

465.15796

213.7

[M+CH3COO]-

479.17361

210.9

[M+Na-2H]-

441.13443

202.1

[M]+

420.15921

200.9

[M]-

420.16031

200.9

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

Schembl4746127

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe