PubChemLite - Amino-(amino[?]yl)-fluoro-methyl-oxo-[?]carboxylic acid (C22H26FN5O4)

Structural Information

Molecular Formula

SMILES

CN1COC2=C3N1C=C(C(=O)C3=C(C(=C2N4CC5C6CCC(C5C4)(CC6)N)F)N)C(=O)O

InChI

InChI=1S/C22H26FN5O4/c1-26-9-32-20-17-14(19(29)12(21(30)31)7-28(17)26)16(24)15(23)18(20)27-6-11-10-2-4-22(25,5-3-10)13(11)8-27/h7,10-11,13H,2-6,8-9,24-25H2,1H3,(H,30,31)

InChIKey

DYVYIURPVVXEET-UHFFFAOYSA-N

Compound name

8-amino-6-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-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]+	444.20415	198.1
[M+Na]+	466.18609	202.4
[M-H]-	442.18959	194.7
[M+NH4]+	461.23069	210.1
[M+K]+	482.16003	198.3
[M+H-H2O]+	426.19413	187.0
[M+HCOO]-	488.19507	196.0
[M+CH3COO]-	502.21072	202.2
[M+Na-2H]-	464.17154	200.0
[M]+	443.19632	196.3
[M]-	443.19742	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.20415

198.1

[M+Na]+

466.18609

202.4

[M-H]-

442.18959

194.7

[M+NH4]+

461.23069

210.1

[M+K]+

482.16003

198.3

[M+H-H2O]+

426.19413

187.0

[M+HCOO]-

488.19507

196.0

[M+CH3COO]-

502.21072

202.2

[M+Na-2H]-

464.17154

200.0

[M]+

443.19632

196.3

[M]-

443.19742

196.3

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

Amino-(amino[?]yl)-fluoro-methyl-oxo-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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