Fenbenicillin (C22H22N2O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)OC4=CC=CC=C4)C(=O)O)C

InChI

InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1

InChIKey

VZPPEUOYDWPUKO-MQWDNKACSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxy-2-phenylacetyl)amino]-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]+	427.132216	199.7
[M+Na]+	449.114158	201.8
[M-H]-	425.117664	206.3
[M+NH4]+	444.158763	204.9
[M+K]+	465.088098	201.8
[M+H-H2O]+	409.122200	186.1
[M+HCOO]-	471.123141	209.7
[M+CH3COO]-	485.138791	227.4
[M+Na-2H]-	447.099606	196.4
[M]+	426.12439142	210.4
[M]-	426.12548858	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.132216

199.7

[M+Na]+

449.114158

201.8

[M-H]-

425.117664

206.3

[M+NH4]+

444.158763

204.9

[M+K]+

465.088098

201.8

[M+H-H2O]+

409.122200

186.1

[M+HCOO]-

471.123141

209.7

[M+CH3COO]-

485.138791

227.4

[M+Na-2H]-

447.099606

196.4

[M]+

426.12439142

210.4

[M]-

426.12548858

210.4

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

Fenbenicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe