CID 5459885

1d-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+)

Structural Information

Molecular Formula
C7H16N4O4
SMILES
[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)N=C(N)N)O)N
InChI
InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1
InChIKey
FXXWDCNDGPHMNA-FUHDGFEASA-N
Compound name
2-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

220.11716 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12444 146.8
[M+Na]+ 243.10638 151.8
[M-H]- 219.10988 145.4
[M+NH4]+ 238.15098 161.5
[M+K]+ 259.08032 150.0
[M+H-H2O]+ 203.11442 140.9
[M+HCOO]- 265.11536 165.0
[M+CH3COO]- 279.13101 194.0
[M+Na-2H]- 241.09183 144.9
[M]+ 220.11661 136.5
[M]- 220.11771 136.5
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.