PubChemLite - Antibiotic fr 29644 (C19H19N3O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N

InChI

InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/t14-,15+,16+/m0/s1

InChIKey

SAVAPYNOQXYBJS-ARFHVFGLSA-N

Compound name

(2R)-2-[(3S)-3-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidin-1-yl]-2-(4-hydroxyphenyl)acetic 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]+	386.13466	195.4
[M+Na]+	408.11660	195.8
[M-H]-	384.12010	198.4
[M+NH4]+	403.16120	194.8
[M+K]+	424.09054	197.1
[M+H-H2O]+	368.12464	178.9
[M+HCOO]-	430.12558	208.5
[M+CH3COO]-	444.14123	222.4
[M+Na-2H]-	406.10205	190.6
[M]+	385.12683	199.3
[M]-	385.12793	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.13466

195.4

[M+Na]+

408.11660

195.8

[M-H]-

384.12010

198.4

[M+NH4]+

403.16120

194.8

[M+K]+

424.09054

197.1

[M+H-H2O]+

368.12464

178.9

[M+HCOO]-

430.12558

208.5

[M+CH3COO]-

444.14123

222.4

[M+Na-2H]-

406.10205

190.6

[M]+

385.12683

199.3

[M]-

385.12793

199.3

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

Antibiotic fr 29644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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