CID 146683621

Lyngbya wollei toxin 3

Structural Information

Molecular Formula
C11H18N6O8S
SMILES
CC(=O)OC[C@H]1[C@H]2[C@]3(C([C@H](CN3C(=N1)N)OS(=O)(=O)O)(O)O)NC(=N2)N
InChI
InChI=1S/C11H18N6O8S/c1-4(18)24-3-5-7-10(16-8(12)15-7)11(19,20)6(25-26(21,22)23)2-17(10)9(13)14-5/h5-7,19-20H,2-3H2,1H3,(H2,13,14)(H3,12,15,16)(H,21,22,23)/t5-,6-,7-,10-/m0/s1
InChIKey
MVYNBQGQIIORAE-QFNGTQGLSA-N
Compound name
[(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.09067 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.09795 178.0
[M+Na]+ 417.07989 184.8
[M-H]- 393.08339 173.7
[M+NH4]+ 412.12449 189.7
[M+K]+ 433.05383 183.4
[M+H-H2O]+ 377.08793 175.4
[M+HCOO]- 439.08887 183.1
[M+CH3COO]- 453.10452 212.1
[M+Na-2H]- 415.06534 182.0
[M]+ 394.09012 179.3
[M]- 394.09122 179.3
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.