(2s,5r,6r)-6-[[2-amino-2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (C16H19N3O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=C(C=C3)O)(N)O)C(=O)O)C

InChI

InChI=1S/C16H19N3O6S/c1-15(2)10(13(22)23)19-11(21)9(12(19)26-15)18-14(24)16(17,25)7-3-5-8(20)6-4-7/h3-6,9-10,12,20,25H,17H2,1-2H3,(H,18,24)(H,22,23)/t9-,10+,12-,16?/m1/s1

InChIKey

OLYZRIZSAHEUNQ-WZUFQBDGSA-N

Compound name

(2S,5R,6R)-6-[[2-amino-2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	382.106736	189.2
[M+Na]+	404.088678	190.8
[M-H]-	380.092184	189.9
[M+NH4]+	399.133283	194.6
[M+K]+	420.062618	191.5
[M+H-H2O]+	364.096720	177.8
[M+HCOO]-	426.097661	196.1
[M+CH3COO]-	440.113311	218.2
[M+Na-2H]-	402.074126	187.3
[M]+	381.09891142	196.8
[M]-	381.10000858	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.106736

189.2

[M+Na]+

404.088678

190.8

[M-H]-

380.092184

189.9

[M+NH4]+

399.133283

194.6

[M+K]+

420.062618

191.5

[M+H-H2O]+

364.096720

177.8

[M+HCOO]-

426.097661

196.1

[M+CH3COO]-

440.113311

218.2

[M+Na-2H]-

402.074126

187.3

[M]+

381.09891142

196.8

[M]-

381.10000858

196.8

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

(2s,5r,6r)-6-[[2-amino-2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe