CID 440281

1-guanidiniumyl-1-deoxy-scyllo-inositol(1+)

Structural Information

Molecular Formula
C7H15N3O5
SMILES
[C@H]1([C@H](C([C@H]([C@@H](C1N=C(N)N)O)O)O)O)O
InChI
InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/t1?,2-,3+,4+,5-,6?
InChIKey
LXQDZCCPYLOHOJ-UYSNGIAKSA-N
Compound name
2-[(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

221.10117 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.10845 146.3
[M+Na]+ 244.09039 151.4
[M-H]- 220.09389 144.0
[M+NH4]+ 239.13499 160.8
[M+K]+ 260.06433 149.6
[M+H-H2O]+ 204.09843 140.8
[M+HCOO]- 266.09937 162.8
[M+CH3COO]- 280.11502 189.0
[M+Na-2H]- 242.07584 144.7
[M]+ 221.10062 137.2
[M]- 221.10172 137.2
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.