PubChemLite - 115550-40-8 (C16H17FN4O4)

Structural Information

Molecular Formula

SMILES

CN1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(C4)N)F)C(=O)O

InChI

InChI=1S/C16H17FN4O4/c1-19-7-25-15-12-9(14(22)10(16(23)24)6-21(12)19)4-11(17)13(15)20-3-2-8(18)5-20/h4,6,8H,2-3,5,7,18H2,1H3,(H,23,24)

InChIKey

CFZLTRSADNLJNG-UHFFFAOYSA-N

Compound name

6-(3-aminopyrrolidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	349.13066	181.5
[M+Na]+	371.11260	190.6
[M-H]-	347.11610	183.6
[M+NH4]+	366.15720	192.4
[M+K]+	387.08654	186.5
[M+H-H2O]+	331.12064	172.0
[M+HCOO]-	393.12158	192.5
[M+CH3COO]-	407.13723	190.4
[M+Na-2H]-	369.09805	181.0
[M]+	348.12283	180.1
[M]-	348.12393	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.13066

181.5

[M+Na]+

371.11260

190.6

[M-H]-

347.11610

183.6

[M+NH4]+

366.15720

192.4

[M+K]+

387.08654

186.5

[M+H-H2O]+

331.12064

172.0

[M+HCOO]-

393.12158

192.5

[M+CH3COO]-

407.13723

190.4

[M+Na-2H]-

369.09805

181.0

[M]+

348.12283

180.1

[M]-

348.12393

180.1

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

115550-40-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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