PubChemLite - (7r)-3-[[benzoyl(hydroxy)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C23H21N3O6S)

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=CC=C4)O

InChI

InChI=1S/C23H21N3O6S/c27-17(11-14-7-3-1-4-8-14)24-18-21(29)26-19(23(30)31)16(13-33-22(18)26)12-25(32)20(28)15-9-5-2-6-10-15/h1-10,18,22,32H,11-13H2,(H,24,27)(H,30,31)/t18-,22?/m1/s1

InChIKey

UUMLSHJMLAHXNX-ZZWBGTBQSA-N

Compound name

(7R)-3-[[benzoyl(hydroxy)amino]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]+	468.12238	207.2
[M+Na]+	490.10432	206.1
[M-H]-	466.10782	212.4
[M+NH4]+	485.14892	205.7
[M+K]+	506.07826	207.1
[M+H-H2O]+	450.11236	189.9
[M+HCOO]-	512.11330	215.9
[M+CH3COO]-	526.12895	238.4
[M+Na-2H]-	488.08977	204.6
[M]+	467.11455	215.8
[M]-	467.11565	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.12238

207.2

[M+Na]+

490.10432

206.1

[M-H]-

466.10782

212.4

[M+NH4]+

485.14892

205.7

[M+K]+

506.07826

207.1

[M+H-H2O]+

450.11236

189.9

[M+HCOO]-

512.11330

215.9

[M+CH3COO]-

526.12895

238.4

[M+Na-2H]-

488.08977

204.6

[M]+

467.11455

215.8

[M]-

467.11565

215.8

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

(7r)-3-[[benzoyl(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