CID 13673469

Ceftazidime t-butyl ester

Structural Information

Molecular Formula
C26H31N6O7S2
SMILES
CC(C)(C)OC(=O)C(C)(C)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/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/p+1/b30-16-/t17-,21-/m1/s1
InChIKey
KRTGQDGIPNXUGP-ZLQBWVSZSA-O
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

603.16956 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.17684 236.4
[M+Na]+ 626.15878 231.1
[M-H]- 602.16228 239.1
[M+NH4]+ 621.20338 228.6
[M+K]+ 642.13272 227.8
[M+H-H2O]+ 586.16682 222.3
[M+HCOO]- 648.16776 235.7
[M+CH3COO]- 662.18341 255.2
[M+Na-2H]- 624.14423 237.8
[M]+ 603.16901 245.5
[M]- 603.17011 245.5
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.