CID 138319082

Deoxycylindrospermopsin zwitterion

Structural Information

Molecular Formula
C15H22N5O6S
SMILES
C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)CC4=CC(=O)NC(=O)N4)OS(=O)(=O)O
InChI
InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H4,16,17,18,19,21,22,23,24,25)/p+1/t7-,8+,10+,11-,12+/m1/s1
InChIKey
UAKZERPIIKNQHK-GATYQTQLSA-O
Compound name
[(4S,5R,6S,8S,10R)-10-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-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
1
Annotation Hits

1
References

0
Patents

400.1291 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.13638 183.9
[M+Na]+ 423.11832 193.4
[M+NH4]+ 418.16292 187.0
[M+K]+ 439.09226 192.8
[M-H]- 399.12182 181.3
[M+Na-2H]- 421.10377 182.7
[M]+ 400.12855 184.5
[M]- 400.12965 184.5
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.