CID 440434

D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol

Structural Information

Molecular Formula
C7H13N3O5
SMILES
[C@H]1([C@H]([C@@H]([C@H](C(=O)[C@H]1O)O)O)O)N=C(N)N
InChI
InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/t1-,2-,3+,4+,6-/m1/s1
InChIKey
MMPAYJAQJWVMJV-LVBGKUAWSA-N
Compound name
2-[(1R,2R,3S,4R,6S)-2,3,4,6-tetrahydroxy-5-oxocyclohexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

219.08553 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09281 144.7
[M+Na]+ 242.07475 150.5
[M-H]- 218.07825 143.8
[M+NH4]+ 237.11935 159.9
[M+K]+ 258.04869 148.8
[M+H-H2O]+ 202.08279 139.1
[M+HCOO]- 264.08373 162.9
[M+CH3COO]- 278.09938 190.2
[M+Na-2H]- 240.06020 143.6
[M]+ 219.08498 136.7
[M]- 219.08608 136.7
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.