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

0
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 212.9
[M+Na]+ 588.05262 208.5
[M-H]- 564.05612 213.1
[M+NH4]+ 583.09722 205.8
[M+K]+ 604.02656 201.8
[M+H-H2O]+ 548.06066 199.0
[M+HCOO]- 610.06160 209.6
[M+CH3COO]- 624.07725 245.3
[M+Na-2H]- 586.03807 213.4
[M]+ 565.06285 219.5
[M]- 565.06395 219.5
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.