CID 9588294

75373-03-4

Structural Information

Molecular Formula
C21H21N6O7S3
SMILES
C[N+]1=CC=C(C=C1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OCC(=O)O)/C4=CSC(=N4)N)SC2)C(=O)O
InChI
InChI=1S/C21H20N6O7S3/c1-26-4-2-11(3-5-26)35-7-10-8-36-19-15(18(31)27(19)16(10)20(32)33)24-17(30)14(25-34-6-13(28)29)12-9-37-21(22)23-12/h2-5,9,15,19H,6-8H2,1H3,(H4-,22,23,24,28,29,30,32,33)/p+1/b25-14+/t15-,19-/m1/s1
InChIKey
YBOZRKGGVSIGHV-USLAGGSUSA-O
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(1-methylpyridin-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

0
References

1
Patents

565.0634 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.07068 210.0
[M+Na]+ 588.05262 210.8
[M+NH4]+ 583.09722 208.5
[M+K]+ 604.02656 209.8
[M-H]- 564.05612 208.9
[M+Na-2H]- 586.03807 209.4
[M]+ 565.06285 209.3
[M]- 565.06395 209.3
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.