PubChemLite - Schembl5118394 (C22H18FN3O3)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2N3C4=C(C(=C3C1=O)O)C(=O)N(CC4)CC5=CC=C(C=C5)F

InChI

InChI=1S/C22H18FN3O3/c1-24-15-4-2-3-5-16(15)26-17-10-11-25(12-13-6-8-14(23)9-7-13)21(28)18(17)20(27)19(26)22(24)29/h2-9,27H,10-12H2,1H3

InChIKey

NXLMHCAWRNUVSI-UHFFFAOYSA-N

Compound name

14-[(4-fluorophenyl)methyl]-11-hydroxy-8-methyl-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12(17)-pentaene-9,13-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]+	392.14048	195.3
[M+Na]+	414.12242	207.7
[M-H]-	390.12592	199.5
[M+NH4]+	409.16702	207.1
[M+K]+	430.09636	199.3
[M+H-H2O]+	374.13046	184.0
[M+HCOO]-	436.13140	209.0
[M+CH3COO]-	450.14705	204.7
[M+Na-2H]-	412.10787	196.5
[M]+	391.13265	197.1
[M]-	391.13375	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.14048

195.3

[M+Na]+

414.12242

207.7

[M-H]-

390.12592

199.5

[M+NH4]+

409.16702

207.1

[M+K]+

430.09636

199.3

[M+H-H2O]+

374.13046

184.0

[M+HCOO]-

436.13140

209.0

[M+CH3COO]-

450.14705

204.7

[M+Na-2H]-

412.10787

196.5

[M]+

391.13265

197.1

[M]-

391.13375

197.1

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

Schembl5118394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe