CID 49789073

Gonyautoxin v

Structural Information

Molecular Formula
C10H17N7O7S
SMILES
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)NS(=O)(=O)O)N
InChI
InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1
InChIKey
JKKCSFJSULZNDN-HGRQIUPRSA-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]methoxycarbonylsulfamic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

413
Patents

379.091 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09828 172.1
[M+Na]+ 402.08022 178.3
[M-H]- 378.08372 167.8
[M+NH4]+ 397.12482 184.1
[M+K]+ 418.05416 176.5
[M+H-H2O]+ 362.08826 169.0
[M+HCOO]- 424.08920 178.5
[M+CH3COO]- 438.10485 210.4
[M+Na-2H]- 400.06567 177.9
[M]+ 379.09045 170.7
[M]- 379.09155 170.7
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.