PubChemLite - 246159-33-1 (C25H22FN3O4)

Structural Information

Molecular Formula

SMILES

C1CN2CN(C(C3=C(C(=CC=C3)F)OCC=C1)C4=CC=CC=C4)N5C=CC(=O)C(=C5C2=O)O

InChI

InChI=1S/C25H22FN3O4/c26-19-11-7-10-18-21(17-8-3-1-4-9-17)29-16-27(13-5-2-6-15-33-24(18)19)25(32)22-23(31)20(30)12-14-28(22)29/h1-4,6-12,14,21,31H,5,13,15-16H2

InChIKey

NQIYJKJWNGOVCZ-UHFFFAOYSA-N

Compound name

7-fluoro-18-hydroxy-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-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]+	448.16670	206.6
[M+Na]+	470.14864	214.7
[M-H]-	446.15214	206.4
[M+NH4]+	465.19324	209.6
[M+K]+	486.12258	209.2
[M+H-H2O]+	430.15668	196.5
[M+HCOO]-	492.15762	213.0
[M+CH3COO]-	506.17327	211.9
[M+Na-2H]-	468.13409	208.8
[M]+	447.15887	201.7
[M]-	447.15997	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.16670

206.6

[M+Na]+

470.14864

214.7

[M-H]-

446.15214

206.4

[M+NH4]+

465.19324

209.6

[M+K]+

486.12258

209.2

[M+H-H2O]+

430.15668

196.5

[M+HCOO]-

492.15762

213.0

[M+CH3COO]-

506.17327

211.9

[M+Na-2H]-

468.13409

208.8

[M]+

447.15887

201.7

[M]-

447.15997

201.7

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

246159-33-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe