CID 14917387

Toxin b1

Structural Information

Molecular Formula
C10H17N7O7S
SMILES
C1CN2C(=NC(C3C2(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)
InChIKey
JKKCSFJSULZNDN-UHFFFAOYSA-N
Compound name
(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
3
Annotation Hits

8
References

393
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 169.6
[M+Na]+ 402.08022 170.0
[M+NH4]+ 397.12482 172.6
[M+K]+ 418.05416 172.0
[M-H]- 378.08372 163.7
[M+Na-2H]- 400.06567 169.4
[M]+ 379.09045 167.5
[M]- 379.09155 167.5
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