CID 9577437

Cs 461

Structural Information

Molecular Formula
C20H23N6O6S3
SMILES
CC1=C(SC=[N+]1CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O)CCO
InChI
InChI=1S/C20H22N6O6S3/c1-9-12(3-4-27)35-8-25(9)5-10-6-33-18-14(17(29)26(18)15(10)19(30)31)23-16(28)13(24-32-2)11-7-34-20(21)22-11/h7-8,14,18,27H,3-6H2,1-2H3,(H3-,21,22,23,28,30,31)/p+1/b24-13+/t14-,18-/m1/s1
InChIKey
CACKKRDZXIEUIV-ZIUXXJJSSA-O
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

539.0841 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.09138 210.6
[M+Na]+ 562.07332 209.2
[M-H]- 538.07682 212.9
[M+NH4]+ 557.11792 207.5
[M+K]+ 578.04726 202.3
[M+H-H2O]+ 522.08136 198.6
[M+HCOO]- 584.08230 210.5
[M+CH3COO]- 598.09795 241.0
[M+Na-2H]- 560.05877 209.1
[M]+ 539.08355 219.8
[M]- 539.08465 219.8
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.