CID 475325

Ly133539

Structural Information

Molecular Formula
C20H20N4O5S3
SMILES
CC1=NN=C(S1)SCC2=C(N3C([C@@](C3=O)(NC(=O)CC4=CC=CC=C4)OC)SC2)C(=O)O
InChI
InChI=1S/C20H20N4O5S3/c1-11-22-23-19(32-11)31-10-13-9-30-18-20(29-2,17(28)24(18)15(13)16(26)27)21-14(25)8-12-6-4-3-5-7-12/h3-7,18H,8-10H2,1-2H3,(H,21,25)(H,26,27)/t18?,20-/m0/s1
InChIKey
DIROVKDNHLABCN-IJHRGXPZSA-N
Compound name
(7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-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

492.05957 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.06685 199.7
[M+Na]+ 515.04879 201.5
[M-H]- 491.05229 201.3
[M+NH4]+ 510.09339 199.9
[M+K]+ 531.02273 198.6
[M+H-H2O]+ 475.05683 186.3
[M+HCOO]- 537.05777 198.2
[M+CH3COO]- 551.07342 234.7
[M+Na-2H]- 513.03424 198.6
[M]+ 492.05902 211.3
[M]- 492.06012 211.3
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.