CID 23659636

Delta-2-ceftazidime

Structural Information

Molecular Formula
C22H23N6O7S2
SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(C(=CS3)C[N+]4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,9-10,14-15,18H,8H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,15?,18-/m1/s1
InChIKey
LRKHKETXQNDOKF-YTAHGSIGSA-O
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

547.107 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.114276 218.6
[M+Na]+ 570.096218 214.5
[M-H]- 546.099724 220.5
[M+NH4]+ 565.140823 212.1
[M+K]+ 586.070158 210.2
[M+H-H2O]+ 530.104260 204.6
[M+HCOO]- 592.105201 219.1
[M+CH3COO]- 606.120851 243.7
[M+Na-2H]- 568.081666 219.4
[M]+ 547.10645142 225.7
[M]- 547.10754858 225.7
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.