CID 9589310

127694-94-4

Structural Information

Molecular Formula
C26H26N6O11S2
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=C/C4=CC(=O)C(=CN4CC(=O)OC)O)C(=O)O
InChI
InChI=1S/C26H26N6O11S2/c1-26(2,24(40)41)43-30-17(13-10-45-25(27)28-13)20(36)29-18-21(37)32-19(23(38)39)11(9-44-22(18)32)4-5-12-6-14(33)15(34)7-31(12)8-16(35)42-3/h4-7,10,18,22,34H,8-9H2,1-3H3,(H2,27,28)(H,29,36)(H,38,39)(H,40,41)/b5-4+,30-17+/t18-,22-/m1/s1
InChIKey
IRYXJLYWJHAHTJ-FEAQGPPZSA-N
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[5-hydroxy-1-(2-methoxy-2-oxoethyl)-4-oxopyridin-2-yl]ethenyl]-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

662.1101 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.11738 240.5
[M+Na]+ 685.09932 246.7
[M+NH4]+ 680.14392 244.2
[M+K]+ 701.07326 243.0
[M-H]- 661.10282 237.8
[M+Na-2H]- 683.08477 258.6
[M]+ 662.10955 242.3
[M]- 662.11065 242.3
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.