CID 169502092

Cefaclor-glucuronide 2

Structural Information

Molecular Formula
C21H24ClN3O10S
SMILES
C1C(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C(C(C(C(O4)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C21H24ClN3O10S/c22-8-6-36-18-10(24-16(29)9(23)7-4-2-1-3-5-7)17(30)25(18)11(8)20(33)35-21-14(28)12(26)13(27)15(34-21)19(31)32/h1-5,8-15,18,21,26-28H,6,23H2,(H,24,29)(H,31,32)/t8?,9-,10-,11?,12?,13?,14?,15?,18-,21?/m1/s1
InChIKey
QVUFDHNBHJZYHQ-MHSIETSUSA-N
Compound name
6-[(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

545.0871 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.09438 211.8
[M+Na]+ 568.07632 208.2
[M-H]- 544.07982 212.9
[M+NH4]+ 563.12092 204.9
[M+K]+ 584.05026 212.2
[M+H-H2O]+ 528.08436 197.8
[M+HCOO]- 590.08530 206.4
[M+CH3COO]- 604.10095 248.6
[M+Na-2H]- 566.06177 205.0
[M]+ 545.08655 218.9
[M]- 545.08765 218.9
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.