PubChemLite - (7r)-3-[[(4-fluorobenzoyl)-hydroxy-amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C23H20FN3O6S)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2C(S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CN(C(=O)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C23H20FN3O6S/c24-16-8-6-14(7-9-16)20(29)26(33)11-15-12-34-22-18(21(30)27(22)19(15)23(31)32)25-17(28)10-13-4-2-1-3-5-13/h1-9,18,22,33H,10-12H2,(H,25,28)(H,31,32)/t18-,22?/m1/s1

InChIKey

FNRNICLCYFKWOY-ZZWBGTBQSA-N

Compound name

(7R)-3-[[(4-fluorobenzoyl)-hydroxyamino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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]+	486.11296	211.6
[M+Na]+	508.09490	211.2
[M-H]-	484.09840	215.6
[M+NH4]+	503.13950	209.5
[M+K]+	524.06884	211.8
[M+H-H2O]+	468.10294	193.4
[M+HCOO]-	530.10388	219.1
[M+CH3COO]-	544.11953	242.2
[M+Na-2H]-	506.08035	207.6
[M]+	485.10513	219.5
[M]-	485.10623	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.11296

211.6

[M+Na]+

508.09490

211.2

[M-H]-

484.09840

215.6

[M+NH4]+

503.13950

209.5

[M+K]+

524.06884

211.8

[M+H-H2O]+

468.10294

193.4

[M+HCOO]-

530.10388

219.1

[M+CH3COO]-

544.11953

242.2

[M+Na-2H]-

506.08035

207.6

[M]+

485.10513

219.5

[M]-

485.10623

219.6

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

(7r)-3-[[(4-fluorobenzoyl)-hydroxy-amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe