CID 162170

Desethylpiperacillin

Structural Information

Molecular Formula
C21H23N5O7S
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

compound 2d structure
1
Annotation Hits

3
References

0
Patents

489.1318 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.13908 215.2
[M+Na]+ 512.12102 214.2
[M+NH4]+ 507.16562 213.2
[M+K]+ 528.09496 214.0
[M-H]- 488.12452 210.8
[M+Na-2H]- 510.10647 212.1
[M]+ 489.13125 212.1
[M]- 489.13235 212.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.