PubChemLite - Carbenicillin (C17H18N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1

InChIKey

FPPNZSSZRUTDAP-UWFZAAFLSA-N

Compound name

(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)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]+	379.09584	187.8
[M+Na]+	401.07778	189.3
[M-H]-	377.08128	190.2
[M+NH4]+	396.12238	194.2
[M+K]+	417.05172	190.5
[M+H-H2O]+	361.08582	176.2
[M+HCOO]-	423.08676	195.4
[M+CH3COO]-	437.10241	217.4
[M+Na-2H]-	399.06323	183.3
[M]+	378.08801	197.5
[M]-	378.08911	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.09584

187.8

[M+Na]+

401.07778

189.3

[M-H]-

377.08128

190.2

[M+NH4]+

396.12238

194.2

[M+K]+

417.05172

190.5

[M+H-H2O]+

361.08582

176.2

[M+HCOO]-

423.08676

195.4

[M+CH3COO]-

437.10241

217.4

[M+Na-2H]-

399.06323

183.3

[M]+

378.08801

197.5

[M]-

378.08911

197.5

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

Carbenicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe