PubChemLite - 148201-53-0 (C20H16FN3O4)

Structural Information

Molecular Formula

SMILES

C1CC(N(C1)C2=C(C=C3C4=C2OC5=CC=CC=C5N4C=C(C3=O)C(=O)O)F)N

InChI

InChI=1S/C20H16FN3O4/c21-12-8-10-16-19(17(12)23-7-3-6-15(23)22)28-14-5-2-1-4-13(14)24(16)9-11(18(10)25)20(26)27/h1-2,4-5,8-9,15H,3,6-7,22H2,(H,26,27)

InChIKey

ZVHIEKIZOZRHFT-UHFFFAOYSA-N

Compound name

10-(2-aminopyrrolidin-1-yl)-11-fluoro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid

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]+	382.11978	187.7
[M+Na]+	404.10172	196.9
[M-H]-	380.10522	192.0
[M+NH4]+	399.14632	199.2
[M+K]+	420.07566	191.8
[M+H-H2O]+	364.10976	177.7
[M+HCOO]-	426.11070	199.5
[M+CH3COO]-	440.12635	196.6
[M+Na-2H]-	402.08717	189.0
[M]+	381.11195	187.2
[M]-	381.11305	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.11978

187.7

[M+Na]+

404.10172

196.9

[M-H]-

380.10522

192.0

[M+NH4]+

399.14632

199.2

[M+K]+

420.07566

191.8

[M+H-H2O]+

364.10976

177.7

[M+HCOO]-

426.11070

199.5

[M+CH3COO]-

440.12635

196.6

[M+Na-2H]-

402.08717

189.0

[M]+

381.11195

187.2

[M]-

381.11305

187.2

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

148201-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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