PubChemLite - (7r)-3-[[hydroxy(octanoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C24H31N3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)N(CC1=C(N2C([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O)O

InChI

InChI=1S/C24H31N3O6S/c1-2-3-4-5-9-12-19(29)26(33)14-17-15-34-23-20(22(30)27(23)21(17)24(31)32)25-18(28)13-16-10-7-6-8-11-16/h6-8,10-11,20,23,33H,2-5,9,12-15H2,1H3,(H,25,28)(H,31,32)/t20-,23?/m1/s1

InChIKey

LVYKFMUYTGKYLB-PPUHSXQSSA-N

Compound name

(7R)-3-[[hydroxy(octanoyl)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]+	490.20064	218.5
[M+Na]+	512.18258	215.4
[M-H]-	488.18608	219.8
[M+NH4]+	507.22718	216.5
[M+K]+	528.15652	216.3
[M+H-H2O]+	472.19062	201.6
[M+HCOO]-	534.19156	225.3
[M+CH3COO]-	548.20721	244.6
[M+Na-2H]-	510.16803	212.5
[M]+	489.19281	229.7
[M]-	489.19391	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20064

218.5

[M+Na]+

512.18258

215.4

[M-H]-

488.18608

219.8

[M+NH4]+

507.22718

216.5

[M+K]+

528.15652

216.3

[M+H-H2O]+

472.19062

201.6

[M+HCOO]-

534.19156

225.3

[M+CH3COO]-

548.20721

244.6

[M+Na-2H]-

510.16803

212.5

[M]+

489.19281

229.7

[M]-

489.19391

229.7

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

(7r)-3-[[hydroxy(octanoyl)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