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

165
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

No literature data available for this compound.

Patent stripe

patents stripe