CID 101917560

Decarbamoyloxylgonyautoxin-2

Structural Information

Molecular Formula
C9H16N6O6S
SMILES
C[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/C9H16N6O6S/c1-3-5-8(14-6(10)13-5)9(16,17)4(21-22(18,19)20)2-15(8)7(11)12-3/h3-5,16-17H,2H2,1H3,(H2,11,12)(H3,10,13,14)(H,18,19,20)/t3-,4+,5-,8-/m0/s1
InChIKey
MOUJHDRSWLPUSR-WVBYAZCYSA-N
Compound name
[(3aS,4S,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-methyl-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0852 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.09248 167.5
[M+Na]+ 359.07442 176.3
[M-H]- 335.07792 163.5
[M+NH4]+ 354.11902 182.0
[M+K]+ 375.04836 173.3
[M+H-H2O]+ 319.08246 164.7
[M+HCOO]- 381.08340 173.7
[M+CH3COO]- 395.09905 201.6
[M+Na-2H]- 357.05987 171.7
[M]+ 336.08465 166.7
[M]- 336.08575 166.7
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.