CID 12993645

Benzhydryl (6r,7r)-7-(((2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl)amino)-3-formyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate

Structural Information

Molecular Formula
C44H34N6O6S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)/C6=NSC(=N6)N)C(=O)OC(C7=CC=CC=C7)C8=CC=CC=C8)C=O
InChI
InChI=1S/C44H34N6O6S2/c45-43-47-38(49-58-43)34(48-56-44(31-20-10-3-11-21-31,32-22-12-4-13-23-32)33-24-14-5-15-25-33)39(52)46-35-40(53)50-36(30(26-51)27-57-41(35)50)42(54)55-37(28-16-6-1-7-17-28)29-18-8-2-9-19-29/h1-26,35,37,41H,27H2,(H,46,52)(H2,45,47,49)/b48-34-/t35-,41-/m1/s1
InChIKey
LNDYUBQJFIMLCX-DGAOFQHCSA-N
Compound name
benzhydryl (6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

806.1981 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.20538 264.1
[M+Na]+ 829.18732 258.4
[M-H]- 805.19082 276.5
[M+NH4]+ 824.23192 248.0
[M+K]+ 845.16126 258.5
[M+H-H2O]+ 789.19536 243.7
[M+HCOO]- 851.19630 266.3
[M+CH3COO]- 865.21195 262.3
[M+Na-2H]- 827.17277 264.9
[M]+ 806.19755 270.9
[M]- 806.19865 270.9
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

patents stripe