CID 9577435

Me1228

Structural Information

Molecular Formula
C23H25N6O7S3
SMILES
CC[N+]1=CC=C(C=C1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/O[C@@H](C)C(=O)O)/C4=CSC(=N4)N)SC2)C(=O)O
InChI
InChI=1S/C23H24N6O7S3/c1-3-28-6-4-13(5-7-28)37-8-12-9-38-20-16(19(31)29(20)17(12)22(34)35)26-18(30)15(14-10-39-23(24)25-14)27-36-11(2)21(32)33/h4-7,10-11,16,20H,3,8-9H2,1-2H3,(H4-,24,25,26,30,32,33,34,35)/p+1/b27-15+/t11-,16+,20+/m0/s1
InChIKey
HJXPKHCLLLRQDL-HFCXZPKYSA-O
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1S)-1-carboxyethoxy]iminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

181
Patents

593.09467 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.10195 221.3
[M+Na]+ 616.08389 215.4
[M-H]- 592.08739 221.1
[M+NH4]+ 611.12849 213.0
[M+K]+ 632.05783 209.3
[M+H-H2O]+ 576.09193 207.3
[M+HCOO]- 638.09287 216.3
[M+CH3COO]- 652.10852 251.2
[M+Na-2H]- 614.06934 220.5
[M]+ 593.09412 228.0
[M]- 593.09522 228.0
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

patents stripe