CID 101554258

Lyngbya wollei toxin 6

Structural Information

Molecular Formula
C11H18N6O3
SMILES
CC(=O)OC[C@H]1[C@H]2[C@]3([C@@H](CCN3C(=N1)N)O)NC(=N2)N
InChI
InChI=1S/C11H18N6O3/c1-5(18)20-4-6-8-11(16-9(12)15-8)7(19)2-3-17(11)10(13)14-6/h6-8,19H,2-4H2,1H3,(H2,13,14)(H3,12,15,16)/t6-,7+,8-,11+/m0/s1
InChIKey
KCWXJSKCJDCDBC-MCHASIABSA-N
Compound name
[(3aS,4R,10R,10aS)-2,6-diamino-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-4-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.14404 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15132 162.5
[M+Na]+ 305.13326 169.8
[M-H]- 281.13676 160.7
[M+NH4]+ 300.17786 178.1
[M+K]+ 321.10720 166.6
[M+H-H2O]+ 265.14130 155.3
[M+HCOO]- 327.14224 176.0
[M+CH3COO]- 341.15789 199.6
[M+Na-2H]- 303.11871 163.0
[M]+ 282.14349 158.2
[M]- 282.14459 158.2
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.