PubChemLite - Pivampicillin (C22H29N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1

InChIKey

ZEMIJUDPLILVNQ-ZXFNITATSA-N

Compound name

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

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]+	464.18498	214.4
[M+Na]+	486.16692	213.7
[M-H]-	462.17042	218.0
[M+NH4]+	481.21152	218.2
[M+K]+	502.14086	216.3
[M+H-H2O]+	446.17496	201.7
[M+HCOO]-	508.17590	222.0
[M+CH3COO]-	522.19155	238.8
[M+Na-2H]-	484.15237	209.6
[M]+	463.17715	226.7
[M]-	463.17825	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18498

214.4

[M+Na]+

486.16692

213.7

[M-H]-

462.17042

218.0

[M+NH4]+

481.21152

218.2

[M+K]+

502.14086

216.3

[M+H-H2O]+

446.17496

201.7

[M+HCOO]-

508.17590

222.0

[M+CH3COO]-

522.19155

238.8

[M+Na-2H]-

484.15237

209.6

[M]+

463.17715

226.7

[M]-

463.17825

226.7

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

Pivampicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe