PubChemLite - Mezlocillin (C21H25N5O8S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C

InChI

InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

InChIKey

YPBATNHYBCGSSN-VWPFQQQWSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-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]+	540.12172	220.2
[M+Na]+	562.10366	217.9
[M-H]-	538.10716	222.9
[M+NH4]+	557.14826	219.1
[M+K]+	578.07760	220.1
[M+H-H2O]+	522.11170	209.1
[M+HCOO]-	584.11264	219.8
[M+CH3COO]-	598.12829	246.1
[M+Na-2H]-	560.08911	216.1
[M]+	539.11389	230.6
[M]-	539.11499	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.12172

220.2

[M+Na]+

562.10366

217.9

[M-H]-

538.10716

222.9

[M+NH4]+

557.14826

219.1

[M+K]+

578.07760

220.1

[M+H-H2O]+

522.11170

209.1

[M+HCOO]-

584.11264

219.8

[M+CH3COO]-

598.12829

246.1

[M+Na-2H]-

560.08911

216.1

[M]+

539.11389

230.6

[M]-

539.11499

230.6

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

Mezlocillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe