CID 10341782

[(4s,5r,6s,8s,10r)-10-[(s)-(2,4-dioxo-1h-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-1(12)-en-6-yl] sulfate

Structural Information

Molecular Formula
C15H22N5O7S
SMILES
C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O
InChI
InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H4,16,17,18,19,21,23,24,25,26)/p+1/t6-,7+,8-,10-,11+,13+/m1/s1
InChIKey
KDNLTVRXCBZFNF-YUQKHPEDSA-O
Compound name
[(4S,5R,6S,8S,10R)-10-[(S)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-1(12)-en-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

416.124 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13128 191.1
[M+Na]+ 439.11322 195.9
[M-H]- 415.11672 185.1
[M+NH4]+ 434.15782 194.5
[M+K]+ 455.08716 184.5
[M+H-H2O]+ 399.12126 187.9
[M+HCOO]- 461.12220 187.0
[M+CH3COO]- 475.13785 203.0
[M+Na-2H]- 437.09867 194.4
[M]+ 416.12345 185.5
[M]- 416.12455 185.5
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.