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
2
Annotation Hits

0
References

22
Patents

603.16956 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.176836 236.4
[M+Na]+ 626.158778 231.1
[M-H]- 602.162284 239.1
[M+NH4]+ 621.203383 228.6
[M+K]+ 642.132718 227.8
[M+H-H2O]+ 586.166820 222.3
[M+HCOO]- 648.167761 235.7
[M+CH3COO]- 662.183411 255.2
[M+Na-2H]- 624.144226 237.8
[M]+ 603.16901142 245.5
[M]- 603.17010858 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.