CID 3035482

1,3-dideaza-ehna

Structural Information

Molecular Formula
C16H25N3O
SMILES
CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(C=CC=C21)N
InChI
InChI=1S/C16H25N3O/c1-3-4-5-6-9-14(12(2)20)19-11-18-16-13(17)8-7-10-15(16)19/h7-8,10-12,14,20H,3-6,9,17H2,1-2H3/t12-,14+/m1/s1
InChIKey
QVTWKVHAPMJSPW-OCCSQVGLSA-N
Compound name
(2R,3S)-3-(4-aminobenzimidazol-1-yl)nonan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

275.19977 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.20705 168.8
[M+Na]+ 298.18899 175.4
[M-H]- 274.19249 168.8
[M+NH4]+ 293.23359 184.2
[M+K]+ 314.16293 171.0
[M+H-H2O]+ 258.19703 160.8
[M+HCOO]- 320.19797 187.5
[M+CH3COO]- 334.21362 202.5
[M+Na-2H]- 296.17444 169.9
[M]+ 275.19922 170.5
[M]- 275.20032 170.5
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.