CID 6328671

Schembl150465

Structural Information

Molecular Formula
C21H27N8O6S2
SMILES
CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)O
InChI
InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p+1/b26-11-/t12-,17-,21?,29?/m1/s1
InChIKey
JUVHVMCKLDZLGN-TVNFHGJBSA-O
Compound name
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

31
References

3473
Patents

551.1495 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15678 207.0
[M+Na]+ 574.13872 200.6
[M-H]- 550.14222 199.7
[M+NH4]+ 569.18332 207.4
[M+K]+ 590.11266 199.8
[M+H-H2O]+ 534.14676 197.4
[M+HCOO]- 596.14770 198.0
[M+CH3COO]- 610.16335 250.9
[M+Na-2H]- 572.12417 217.5
[M]+ 551.14895 215.4
[M]- 551.15005 215.4
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.