PubChemLite - S62798 (C20H28FN4O4P)

Structural Information

Molecular Formula

SMILES

CN1C=NC=C1C2=C(C=CC(=C2)F)CN3CCP(=O)([C@](C3)(CCCCN)C(=O)O)O

InChI

InChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/t20-/m0/s1

InChIKey

ZBWZIBATIOSFOY-FQEVSTJZSA-N

Compound name

(3S)-3-(4-aminobutyl)-1-[[4-fluoro-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-hydroxy-4-oxo-1,4lambda5-azaphosphinane-3-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]+	439.19051	199.7
[M+Na]+	461.17245	205.0
[M-H]-	437.17595	200.1
[M+NH4]+	456.21705	209.1
[M+K]+	477.14639	200.4
[M+H-H2O]+	421.18049	187.4
[M+HCOO]-	483.18143	217.3
[M+CH3COO]-	497.19708	227.2
[M+Na-2H]-	459.15790	194.6
[M]+	438.18268	197.1
[M]-	438.18378	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.19051

199.7

[M+Na]+

461.17245

205.0

[M-H]-

437.17595

200.1

[M+NH4]+

456.21705

209.1

[M+K]+

477.14639

200.4

[M+H-H2O]+

421.18049

187.4

[M+HCOO]-

483.18143

217.3

[M+CH3COO]-

497.19708

227.2

[M+Na-2H]-

459.15790

194.6

[M]+

438.18268

197.1

[M]-

438.18378

197.1

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

S62798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe