CID 3002781

.beta.-d-gulopyranosylamine, 2-amino-n-(3-aminopropyl)-2-deoxy-, nickel(2+) salt (2:1)

Structural Information

Molecular Formula
C9H21N3O4
SMILES
C(CN)CN[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)CO)O)O)N
InChI
InChI=1S/C9H21N3O4/c10-2-1-3-12-9-6(11)8(15)7(14)5(4-13)16-9/h5-9,12-15H,1-4,10-11H2/t5-,6-,7+,8+,9-/m1/s1
InChIKey
LAVCUQLRIWHGER-XGQMLPDNSA-N
Compound name
(2R,3R,4S,5R,6R)-5-amino-6-(3-aminopropylamino)-2-(hydroxymethyl)oxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.15321 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.16049 154.5
[M+Na]+ 258.14243 158.5
[M-H]- 234.14593 153.5
[M+NH4]+ 253.18703 167.9
[M+K]+ 274.11637 156.9
[M+H-H2O]+ 218.15047 148.0
[M+HCOO]- 280.15141 171.6
[M+CH3COO]- 294.16706 193.6
[M+Na-2H]- 256.12788 155.2
[M]+ 235.15266 148.3
[M]- 235.15376 148.3
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.