CID 146683623

Lyngbya wollei toxin 5

Structural Information

Molecular Formula
C11H18N6O4
SMILES
CC(=O)OC[C@H]1[C@H]2[C@]3(C(CCN3C(=N1)N)(O)O)NC(=N2)N
InChI
InChI=1S/C11H18N6O4/c1-5(18)21-4-6-7-11(16-8(12)15-7)10(19,20)2-3-17(11)9(13)14-6/h6-7,19-20H,2-4H2,1H3,(H2,13,14)(H3,12,15,16)/t6-,7-,11-/m0/s1
InChIKey
FYMGGEYPNDYSSU-HFJPGXAFSA-N
Compound name
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-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

2
References

1
Patents

298.13895 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.14623 163.5
[M+Na]+ 321.12817 171.3
[M-H]- 297.13167 160.7
[M+NH4]+ 316.17277 179.7
[M+K]+ 337.10211 168.2
[M+H-H2O]+ 281.13621 157.5
[M+HCOO]- 343.13715 175.7
[M+CH3COO]- 357.15280 199.7
[M+Na-2H]- 319.11362 165.5
[M]+ 298.13840 159.5
[M]- 298.13950 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe