CID 49789094

Decarbamoylgonyautoxin-2

Structural Information

Molecular Formula
C9H16N6O7S
SMILES
C1[C@]23[C@H]([C@@H](N=C(N2[C@H](C1(O)O)OS(=O)(=O)O)N)CO)N=C(N3)N
InChI
InChI=1S/C9H16N6O7S/c10-6-13-4-3(1-16)12-7(11)15-5(22-23(19,20)21)9(17,18)2-8(4,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21)/t3-,4-,5-,8+/m0/s1
InChIKey
GBRZXCTZYCGMIE-KALNXVOASA-N
Compound name
[(3aS,4R,8S,10aR)-2,6-diamino-9,9-dihydroxy-4-(hydroxymethyl)-3a,4,8,10-tetrahydro-1H-pyrrolo[1,2-c]purin-8-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

352.0801 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08738 169.1
[M+Na]+ 375.06932 176.9
[M-H]- 351.07282 163.7
[M+NH4]+ 370.11392 182.0
[M+K]+ 391.04326 174.1
[M+H-H2O]+ 335.07736 166.5
[M+HCOO]- 397.07830 174.0
[M+CH3COO]- 411.09395 202.4
[M+Na-2H]- 373.05477 173.7
[M]+ 352.07955 168.0
[M]- 352.08065 168.0
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.