CID 457414

(4r,5s,6s)-3-(6,7-dihydro-5h-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-2-(dihydroxymethyl)-6-(1-hydroxyethyl)-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one

Structural Information

Molecular Formula
C15H21N4O4S
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(O)O)C(C)O
InChI
InChI=1S/C15H21N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,15,20,22-23H,3-4H2,1-2H3/q+1/t7-,8?,10-,11-/m1/s1
InChIKey
JUIGRUIIJYFTSC-WAOAVRLKSA-N
Compound name
(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-2-(dihydroxymethyl)-6-(1-hydroxyethyl)-4-methyl-1-azabicyclo[3.2.0]hept-2-en-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.12836 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13564 179.2
[M+Na]+ 376.11758 184.2
[M-H]- 352.12108 180.5
[M+NH4]+ 371.16218 186.4
[M+K]+ 392.09152 179.4
[M+H-H2O]+ 336.12562 171.7
[M+HCOO]- 398.12656 184.6
[M+CH3COO]- 412.14221 203.4
[M+Na-2H]- 374.10303 174.2
[M]+ 353.12781 189.0
[M]- 353.12891 189.0
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.