CID 43672

Piperacillin

Structural Information

Molecular Formula
C23H27N5O7S
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

compound 2d structure
7
Annotation Hits

4158
References

47027
Patents

517.16315 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.