CID 6321415

Sr-01000872580

Structural Information

Molecular Formula
C22H23N6O7S2
SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1
InChIKey
ORFOPKXBNMVMKC-DWVKKRMSSA-O
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7800
References

47615
Patents

547.107 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.11428 214.1
[M+Na]+ 570.09622 214.8
[M+NH4]+ 565.14082 211.9
[M+K]+ 586.07016 216.1
[M-H]- 546.09972 212.3
[M+Na-2H]- 568.08167 213.5
[M]+ 547.10645 212.7
[M]- 547.10755 212.7
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