CID 169502120

Cefaclor-glucuronide 1

Structural Information

Molecular Formula
C21H22ClN3O10S
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/C21H22ClN3O10S/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/h1-5,9-10,12-15,18,21,26-28H,6,23H2,(H,24,29)(H,31,32)/t9-,10-,12?,13?,14?,15?,18-,21?/m1/s1
InChIKey
SEJVYHGEBQZASD-HAVQHMPGSA-N
Compound name
6-[(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

543.0715 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.07878 211.9
[M+Na]+ 566.06072 209.2
[M-H]- 542.06422 213.5
[M+NH4]+ 561.10532 205.2
[M+K]+ 582.03466 213.1
[M+H-H2O]+ 526.06876 197.6
[M+HCOO]- 588.06970 207.8
[M+CH3COO]- 602.08535 248.1
[M+Na-2H]- 564.04617 205.8
[M]+ 543.07095 220.2
[M]- 543.07205 220.2
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.