CID 9589312

127694-96-6

Structural Information

Molecular Formula
C25H24N6O11S2
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)O)O)C(=O)O
InChI
InChI=1S/C25H24N6O11S2/c1-25(2,23(40)41)42-29-16(12-9-44-24(26)27-12)19(36)28-17-20(37)31-18(22(38)39)10(8-43-21(17)31)3-4-11-5-13(32)14(33)6-30(11)7-15(34)35/h3-6,9,17,21,33H,7-8H2,1-2H3,(H2,26,27)(H,28,36)(H,34,35)(H,38,39)(H,40,41)/b4-3+,29-16+/t17-,21-/m1/s1
InChIKey
DGWZBCJTJYYBFZ-CVWZYKIESA-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-[1-(carboxymethyl)-5-hydroxy-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

648.0944 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.10168 237.9
[M+Na]+ 671.08362 243.8
[M-H]- 647.08712 235.6
[M+NH4]+ 666.12822 240.2
[M+K]+ 687.05756 234.9
[M+H-H2O]+ 631.09166 221.0
[M+HCOO]- 693.09260 241.7
[M+CH3COO]- 707.10825 269.1
[M+Na-2H]- 669.06907 251.8
[M]+ 648.09385 263.7
[M]- 648.09495 263.7
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.