CID 16727816

(7r)-3-[[hydroxy-[4-(trifluoromethyl)benzoyl]amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C24H20F3N3O6S
SMILES
C1C(=C(N2C(S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)CN(C(=O)C4=CC=C(C=C4)C(F)(F)F)O
InChI
InChI=1S/C24H20F3N3O6S/c25-24(26,27)16-8-6-14(7-9-16)20(32)29(36)11-15-12-37-22-18(21(33)30(22)19(15)23(34)35)28-17(31)10-13-4-2-1-3-5-13/h1-9,18,22,36H,10-12H2,(H,28,31)(H,34,35)/t18-,22?/m1/s1
InChIKey
XVWKNDQGAOLJQU-ZZWBGTBQSA-N
Compound name
(7R)-3-[[hydroxy-[4-(trifluoromethyl)benzoyl]amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.1025 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.10978 223.1
[M+Na]+ 558.09172 222.7
[M-H]- 534.09522 224.4
[M+NH4]+ 553.13632 219.0
[M+K]+ 574.06566 223.0
[M+H-H2O]+ 518.09976 203.7
[M+HCOO]- 580.10070 226.7
[M+CH3COO]- 594.11635 249.7
[M+Na-2H]- 556.07717 218.9
[M]+ 535.10195 228.8
[M]- 535.10305 228.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.