PubChemLite - Piperacillin (C23H27N5O7S)

Structural Information

Molecular Formula

SMILES

CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

InChI

InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1

InChIKey

IVBHGBMCVLDMKU-GXNBUGAJSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-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]+	518.17043	221.6
[M+Na]+	540.15237	220.3
[M-H]-	516.15587	224.5
[M+NH4]+	535.19697	219.6
[M+K]+	556.12631	221.8
[M+H-H2O]+	500.16041	207.4
[M+HCOO]-	562.16135	224.6
[M+CH3COO]-	576.17700	248.6
[M+Na-2H]-	538.13782	214.3
[M]+	517.16260	229.7
[M]-	517.16370	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.17043

221.6

[M+Na]+

540.15237

220.3

[M-H]-

516.15587

224.5

[M+NH4]+

535.19697

219.6

[M+K]+

556.12631

221.8

[M+H-H2O]+

500.16041

207.4

[M+HCOO]-

562.16135

224.6

[M+CH3COO]-

576.17700

248.6

[M+Na-2H]-

538.13782

214.3

[M]+

517.16260

229.7

[M]-

517.16370

229.7

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

Piperacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe