PubChemLite - 124668-23-1 (C17H18FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC(C4)(C)N)F)C(=O)O

InChI

InChI=1S/C17H18FN3O4/c1-8-5-25-15-12-9(14(22)10(16(23)24)4-21(8)12)3-11(18)13(15)20-6-17(2,19)7-20/h3-4,8H,5-7,19H2,1-2H3,(H,23,24)/t8-/m0/s1

InChIKey

DJLDMUYZDOLNGQ-QMMMGPOBSA-N

Compound name

(2S)-6-(3-amino-3-methylazetidin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[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]+	348.13542	186.7
[M+Na]+	370.11736	194.8
[M-H]-	346.12086	189.6
[M+NH4]+	365.16196	192.8
[M+K]+	386.09130	195.0
[M+H-H2O]+	330.12540	171.8
[M+HCOO]-	392.12634	197.1
[M+CH3COO]-	406.14199	219.8
[M+Na-2H]-	368.10281	187.9
[M]+	347.12759	195.2
[M]-	347.12869	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.13542

186.7

[M+Na]+

370.11736

194.8

[M-H]-

346.12086

189.6

[M+NH4]+

365.16196

192.8

[M+K]+

386.09130

195.0

[M+H-H2O]+

330.12540

171.8

[M+HCOO]-

392.12634

197.1

[M+CH3COO]-

406.14199

219.8

[M+Na-2H]-

368.10281

187.9

[M]+

347.12759

195.2

[M]-

347.12869

195.2

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

124668-23-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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