PubChemLite - Desethylpiperacillin (C21H23N5O7S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CC(=O)NC(=O)C4)C(=O)O)C

InChI

InChI=1S/C21H23N5O7S/c1-21(2)15(19(31)32)26-17(30)14(18(26)34-21)23-16(29)13(10-6-4-3-5-7-10)24-20(33)25-8-11(27)22-12(28)9-25/h3-7,13-15,18H,8-9H2,1-2H3,(H,23,29)(H,24,33)(H,31,32)(H,22,27,28)/t13?,14-,15+,18-/m1/s1

InChIKey

DUHMIUBGJVWIBF-KRWWSPQJSA-N

Compound name

(2S,5R,6R)-6-[[2-[(3,5-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]+	490.13908	213.7
[M+Na]+	512.12102	212.2
[M-H]-	488.12452	215.4
[M+NH4]+	507.16562	212.0
[M+K]+	528.09496	213.4
[M+H-H2O]+	472.12906	199.7
[M+HCOO]-	534.13000	216.0
[M+CH3COO]-	548.14565	240.0
[M+Na-2H]-	510.10647	207.5
[M]+	489.13125	219.2
[M]-	489.13235	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.13908

213.7

[M+Na]+

512.12102

212.2

[M-H]-

488.12452

215.4

[M+NH4]+

507.16562

212.0

[M+K]+

528.09496

213.4

[M+H-H2O]+

472.12906

199.7

[M+HCOO]-

534.13000

216.0

[M+CH3COO]-

548.14565

240.0

[M+Na-2H]-

510.10647

207.5

[M]+

489.13125

219.2

[M]-

489.13235

219.2

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

Desethylpiperacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe