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]+ 548.11428 218.6
[M+Na]+ 570.09622 214.5
[M-H]- 546.09972 220.5
[M+NH4]+ 565.14082 212.1
[M+K]+ 586.07016 210.2
[M+H-H2O]+ 530.10426 204.6
[M+HCOO]- 592.10520 219.1
[M+CH3COO]- 606.12085 243.7
[M+Na-2H]- 568.08167 219.4
[M]+ 547.10645 225.7
[M]- 547.10755 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.