CID 9588484

107531-06-6

Structural Information

Molecular Formula
C22H21N8O5S2
SMILES
CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@@H]2[C@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(C=C4)N5C=CN=C5)C(=O)O
InChI
InChI=1S/C22H20N8O5S2/c1-35-27-15(14-10-37-22(23)25-14)18(31)26-16-19(32)30-17(21(33)34)12(9-36-20(16)30)8-28-5-2-13(3-6-28)29-7-4-24-11-29/h2-7,10-11,16,20H,8-9H2,1H3,(H3-,23,25,26,31,33,34)/p+1/b27-15+/t16-,20-/m0/s1
InChIKey
RUDJSNCMSUAKSL-NORLRKDPSA-O
Compound name
(6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(4-imidazol-1-ylpyridin-1-ium-1-yl)methyl]-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

0
References

0
Patents

541.1076 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.11488 214.4
[M+Na]+ 564.09682 215.6
[M-H]- 540.10032 221.0
[M+NH4]+ 559.14142 209.5
[M+K]+ 580.07076 209.3
[M+H-H2O]+ 524.10486 200.7
[M+HCOO]- 586.10580 220.2
[M+CH3COO]- 600.12145 243.1
[M+Na-2H]- 562.08227 213.9
[M]+ 541.10705 224.1
[M]- 541.10815 224.1
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.